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Compound Detail

CHEMBL4073298

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CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4073298
Phase Preclinical
Structure Type MOL
InChI Key LQONRMWHMIFESD-DSUVSHDVSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

985.2
MW (Da)
-4.23
ALogP
14
HBA
13
HBD
415.2
PSA (Ų)
0.03
QED
3
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H68N14O11S2
MW 985.20
Aromatic Rings 0
Heavy Atoms 67
NP-Likeness 0.46

Literature References

PubMed DOI Target Context # Activities
28438540 10.1016/j.bmcl.2017.04.030 Vasopressin V1a receptor 2
28438540 10.1016/j.bmcl.2017.04.030 Unchecked 2
28438540 10.1016/j.bmcl.2017.04.030 Oxytocin receptor 1

Data from ChEMBL 36 via Core Engine