ID: ALA252150

Max Phase: Preclinical

Molecular Formula: C38H37N3O7S

Molecular Weight: 679.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3sccc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1

Standard InChI:  InChI=1S/C38H37N3O7S/c42-33(39-20-38-17-22-8-23(18-38)10-24(9-22)19-38)29-15-25-6-7-49-32(25)16-30(29)34(43)41-31(11-21-4-2-1-3-5-21)35(44)40-28-13-26(36(45)46)12-27(14-28)37(47)48/h1-7,12-16,22-24,31H,8-11,17-20H2,(H,39,42)(H,40,44)(H,41,43)(H,45,46)(H,47,48)/t22?,23?,24?,31-,38?/m0/s1

Standard InChI Key:  FZTCXGOTDVRAFA-PGPOWNPESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 679.80

Molecular Weight (Monoisotopic): 679.2352

AlogP: 6.22

#Rotatable Bonds: 11

Polar Surface Area: 161.90

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.39

CX Basic pKa:

CX LogP: 5.88

CX LogD: -0.58

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.13

Np Likeness Score: -0.79

References

1. Low CM, Vinter JG..  (2008)  Rationalizing the activities of diverse cholecystokinin 2 receptor antagonists using molecular field points.,  51  (3): [PMID:18201065] [10.1021/jm070880t]

Source

Source(1):

• Scientific Literature