Compound Detail

CHEMBL634

ALFENTANIL

💊 Approved Drug

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💊 Approved Drug

CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL634
Name	ALFENTANIL
Phase	Approved
Structure Type	MOL
InChI Key	IDBPHNDTYPBSNI-UHFFFAOYSA-N
Therapeutic	✓ Yes

Known Names

Afentanyl Alfentanil Alfentanilo Alfentanyl IDS-NA-014 R-39209-

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

416.5

MW (Da)

1.38

ALogP

HBA

HBD

85.5

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
First Approval	1986
Availability	Prescription
Chirality	Achiral

Routes of Administration

Parenteral

Flags

Black Box Warning Natural Product

USAN Stem	-fentanil
USAN Year	1980

Extended Properties

Molecular Formula	C21H32N6O3
MW	416.53
Aromatic Rings	2
Heavy Atoms	30
NP-Likeness	-0.92

ATC Classification

N01AH02

alfentanil

Level 1: NERVOUS SYSTEM

Level 2: ANESTHETICS

Activity Summary

IC50 3 meas. best 7.82

Ki 2 meas. best 8.09

EC50 1 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cavia porcellus CHEMBL369	EC50	8.7	8.7	2.0	1
Opioid receptor CHEMBL2094129	Ki	8.09	8.09	8.2	1
Mu-type opioid receptor CHEMBL270	Ki	8.09	8.09	8.2	1
Mu-type opioid receptor CHEMBL4354	IC50	7.82	7.82	15.0	1
Mu-type opioid receptor CHEMBL270	IC50	7.41	7.41	38.9	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	3.9	mL.min-1.kg-1	Homo sapiens
CL	3.9	mL.min-1.kg-1	Homo sapiens
CL	3.9	mL.min-1.kg-1	Homo sapiens
CL	50.0	mL.min-1.kg-1	Rattus norvegicus
CL	3.9	mL.min-1.kg-1	Homo sapiens
CL	6.7	mL.min-1.kg-1	Homo sapiens
CL	19.0	mL.min-1.kg-1	Canis lupus familiaris
CL	24.0	mL.min-1.kg-1	Macaca
Fu	0.08	-	Homo sapiens
Fu	0.086	-	Homo sapiens
Fu	0.09	-	Homo sapiens
MRT	1.9	hr	Homo sapiens
T1/2	1.6	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cavia porcellus	EC50	=	2.01	nM	8.7	Inhibition of electrically evoked contraction in guinea pig ileum determined in ...	2066993
Mu-type opioid receptor	Ki	=	8.21	nM	8.09	Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the...	2170652
Opioid receptor	Ki	=	8.21	nM	8.09	In vitro affinity to displace [3H]naloxone from opiate receptor in freshly prepa...	2709383
Mu-type opioid receptor	IC50	=	15.0	nM	7.82	In vitro binding activity against opioid receptor mu using [3H]DAGO) as radiolig...	1847432
Mu-type opioid receptor	IC50	=	38.9	nM	7.41	Displacement of [3H]DAMGO from rat brain mu opioid receptor incubated for 60 min...	31391893

Literature References

PubMed	DOI	Target Context	# Activities
2878076	10.1021/jm00161a027	Rattus norvegicus	29
16472241	10.2174/1570163043334794	Hepatotoxicity	18
2585442	10.1021/jm00132a007	Rattus norvegicus	15
22194678	10.1371/journal.pcbi.1002310	Hepatotoxicity	14
1847432	10.1021/jm00106a051	Rattus norvegicus	8
20070106	10.1021/jm901371v	Homo sapiens	8
15920768	10.1002/jps.20373	ADMET	8
15658873	10.1021/jm049711o	ADMET	5
18426954	10.1124/dmd.108.020479	ADMET	4
2709383	10.1021/jm00125a008	Mus musculus	4
19445515	10.1021/jm900403j	Homo sapiens	2
11384238	10.1021/jm001101a	Homo sapiens	2
11964599	10.1097/00000542-200204000-00019	ATP-dependent translocase ABCB1	2
2878076	10.1021/jm00161a027	ADMET	2
2066993	10.1021/jm00111a041	Rattus norvegicus	2
26948801	10.1016/j.drudis.2016.02.015	Homo sapiens	2
14971904	10.1021/jm030408h	ADMET	2
31391893	10.1039/C9MD00222G	Sigma non-opioid intracellular receptor 1	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
2170652	10.1021/jm00172a032	Mus musculus	2

Data from ChEMBL 36 via Core Engine