ID: ALA3351014

Max Phase: Preclinical

Molecular Formula: C32H37N3O5

Molecular Weight: 543.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3

Standard InChI:  InChI=1S/C32H37N3O5/c36-29(37)17-25(15-19-6-2-1-3-7-19)34-31(38)28(16-24-18-33-27-9-5-4-8-26(24)27)35-32(39)40-30-22-11-20-10-21(13-22)14-23(30)12-20/h1-9,18,20-23,25,28,30,33H,10-17H2,(H,34,38)(H,35,39)(H,36,37)/t20?,21?,22?,23?,25-,28-,30?/m1/s1

Standard InChI Key:  GXPHFVKKSPIKPR-PBONXBKBSA-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: 543.66

Molecular Weight (Monoisotopic): 543.2733

AlogP: 4.83

#Rotatable Bonds: 10

Polar Surface Area: 120.52

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.24

CX Basic pKa:

CX LogP: 4.99

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: 0.09

References

1. Higginbottom M, Kneen C, Ratcliffe GS..  (1992)  Rationally designed "dipeptoid" analogues of CCK. A Free-Wilson/Fujita-Ban analysis of some alpha-methyltryptophan derivatives as CCK-B antagonists.,  35  (9): [PMID:1578483] [10.1021/jm00087a011]

Source

Source(1):

• Scientific Literature