ID: ALA254020

Max Phase: Preclinical

Molecular Formula: C38H37IN4O7

Molecular Weight: 788.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc(NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1

Standard InChI:  InChI=1S/C38H37IN4O7/c39-27-3-1-20(2-4-27)10-32(35(46)42-28-12-25(36(47)48)11-26(13-28)37(49)50)43-34(45)29-14-24-5-6-40-31(24)15-30(29)33(44)41-19-38-16-21-7-22(17-38)9-23(8-21)18-38/h1-6,11-15,21-23,32,40H,7-10,16-19H2,(H,41,44)(H,42,46)(H,43,45)(H,47,48)(H,49,50)/t21?,22?,23?,32-,38?/m0/s1

Standard InChI Key:  WJZTYIGLBOSSFO-ZCNQTVIISA-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: 788.64

Molecular Weight (Monoisotopic): 788.1707

AlogP: 6.09

#Rotatable Bonds: 11

Polar Surface Area: 177.69

Molecular Species: ACID

HBA: 5

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 3.39

CX Basic pKa:

CX LogP: 6.03

CX LogD: -0.43

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: -0.71

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