ID: ALA3351012

Max Phase: Preclinical

Molecular Formula: C28H35N3O3

Molecular Weight: 461.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CCCC[C@H]1OC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1

Standard InChI:  InChI=1S/C28H35N3O3/c1-20-10-6-9-15-25(20)34-27(33)31-28(2,18-22-19-30-24-14-8-7-13-23(22)24)26(32)29-17-16-21-11-4-3-5-12-21/h3-5,7-8,11-14,19-20,25,30H,6,9-10,15-18H2,1-2H3,(H,29,32)(H,31,33)/t20-,25-,28?/m1/s1

Standard InChI Key:  FXGXACULFSOLBO-ANTKQEHZSA-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: 461.61

Molecular Weight (Monoisotopic): 461.2678

AlogP: 5.13

#Rotatable Bonds: 8

Polar Surface Area: 83.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.76

CX Basic pKa:

CX LogP: 5.64

CX LogD: 5.64

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -0.18

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