ID: ALA399252

Max Phase: Preclinical

Molecular Formula: C34H34N4O7

Molecular Weight: 610.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NC2CCCCCC2)cc(C(=O)O)c1

Standard InChI:  InChI=1S/C34H34N4O7/c39-30(36-24-10-6-1-2-7-11-24)27-19-28-21(12-13-35-28)18-26(27)31(40)38-29(14-20-8-4-3-5-9-20)32(41)37-25-16-22(33(42)43)15-23(17-25)34(44)45/h3-5,8-9,12-13,15-19,24,29,35H,1-2,6-7,10-11,14H2,(H,36,39)(H,37,41)(H,38,40)(H,42,43)(H,44,45)/t29-/m0/s1

Standard InChI Key:  VYGHRMNKNSMJOQ-LJAQVGFWSA-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: 610.67

Molecular Weight (Monoisotopic): 610.2427

AlogP: 5.00

#Rotatable Bonds: 10

Polar Surface Area: 177.69

Molecular Species: ACID

HBA: 5

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.39

CX Basic pKa:

CX LogP: 4.92

CX LogD: -1.54

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.14

Np Likeness Score: -0.65

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