ID: ALA400548

Max Phase: Preclinical

Molecular Formula: C38H45N3O5

Molecular Weight: 623.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](NC(=O)C[C@@H]1CCCN1C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2)C(=O)O

Standard InChI:  InChI=1S/C38H45N3O5/c1-21(37(45)46)40-30(42)16-25-7-6-12-41(25)36(44)34-32-28-10-4-2-8-26(28)31(27-9-3-5-11-29(27)32)33(34)35(43)39-20-38-17-22-13-23(18-38)15-24(14-22)19-38/h2-5,8-11,21-25,31-34H,6-7,12-20H2,1H3,(H,39,43)(H,40,42)(H,45,46)/t21-,22?,23?,24?,25+,31?,32?,33?,34?,38?/m1/s1

Standard InChI Key:  DFBVJALNMQILKP-YKSTXUAISA-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: 623.79

Molecular Weight (Monoisotopic): 623.3359

AlogP: 4.81

#Rotatable Bonds: 8

Polar Surface Area: 115.81

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.70

CX Basic pKa:

CX LogP: 3.87

CX LogD: 0.56

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.39

Np Likeness Score: -0.37

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