ID: ALA400974

Max Phase: Preclinical

Molecular Formula: C40H40N4O7

Molecular Weight: 688.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1cccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc12

Standard InChI:  InChI=1S/C40H40N4O7/c41-33-8-4-7-26-16-31(32(17-30(26)33)35(45)42-21-40-18-23-9-24(19-40)11-25(10-23)20-40)36(46)44-34(12-22-5-2-1-3-6-22)37(47)43-29-14-27(38(48)49)13-28(15-29)39(50)51/h1-8,13-17,23-25,34H,9-12,18-21,41H2,(H,42,45)(H,43,47)(H,44,46)(H,48,49)(H,50,51)/t23?,24?,25?,34-,40?/m0/s1

Standard InChI Key:  XMGJCAVOTGORLY-ODWHQZAISA-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: 688.78

Molecular Weight (Monoisotopic): 688.2897

AlogP: 5.74

#Rotatable Bonds: 11

Polar Surface Area: 187.92

Molecular Species: ACID

HBA: 6

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 3.39

CX Basic pKa: 3.63

CX LogP: 4.50

CX LogD: -1.30

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.11

Np Likeness Score: -0.52

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