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Compound Detail

CHEMBL3765303

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CN(C)Cc1cc(/C=C2\CNC/C(=C\c3cc(CN(C)C)c(O)c(CN(C)C)c3)C2=O)cc(CN(C)C)c1O.Cl.Cl.Cl.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3765303
Phase Preclinical
Structure Type MOL
InChI Key MOFKQAJFCMCOST-GFTJSQGPSA-N
Parent Compound CHEMBL3765962
Active Moiety CHEMBL3765962
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

535.7
MW (Da)
2.98
ALogP
8
HBA
3
HBD
82.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H50Cl5N5O3
MW 718.04
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.06

Literature References

PubMed DOI Target Context # Activities
26727215 10.1021/acs.jmedchem.5b01706 NON-PROTEIN TARGET 5
26727215 10.1021/acs.jmedchem.5b01706 ADMET 3
28716495 10.1016/j.bmcl.2017.07.018 HCT-116 3
28716495 10.1016/j.bmcl.2017.07.018 Liver 2
26727215 10.1021/acs.jmedchem.5b01706 L1210 1
26727215 10.1021/acs.jmedchem.5b01706 CCRF-CEM 1
28716495 10.1016/j.bmcl.2017.07.018 Unchecked 1
28716495 10.1016/j.bmcl.2017.07.018 CCD-841CoN 1

Data from ChEMBL 36 via Core Engine