ID: ALA3351013

Max Phase: Preclinical

Molecular Formula: C33H40N4O6

Molecular Weight: 588.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CCCC[C@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CNC(=O)/C=C/C(=O)O)Cc1ccccc1

Standard InChI:  InChI=1S/C33H40N4O6/c1-22-10-6-9-15-28(22)43-32(42)37-33(2,19-24-20-34-27-14-8-7-13-26(24)27)31(41)36-25(18-23-11-4-3-5-12-23)21-35-29(38)16-17-30(39)40/h3-5,7-8,11-14,16-17,20,22,25,28,34H,6,9-10,15,18-19,21H2,1-2H3,(H,35,38)(H,36,41)(H,37,42)(H,39,40)/b17-16+/t22-,25+,28-,33-/m1/s1

Standard InChI Key:  JYZAMOIPPVMSMJ-WUGUVBBFSA-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: 588.71

Molecular Weight (Monoisotopic): 588.2948

AlogP: 4.26

#Rotatable Bonds: 12

Polar Surface Area: 149.62

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.33

CX Basic pKa:

CX LogP: 4.91

CX LogD: 1.49

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.20

Np Likeness Score: 0.07

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