ID: ALA3351017

Max Phase: Preclinical

Molecular Formula: C32H39N3O4

Molecular Weight: 529.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](CO)Cc1ccccc1

Standard InChI:  InChI=1S/C32H39N3O4/c1-31(18-25-19-33-28-10-6-5-9-27(25)28,29(37)34-26(20-36)14-21-7-3-2-4-8-21)35-30(38)39-32-15-22-11-23(16-32)13-24(12-22)17-32/h2-10,19,22-24,26,33,36H,11-18,20H2,1H3,(H,34,37)(H,35,38)/t22?,23?,24?,26-,31+,32?/m0/s1

Standard InChI Key:  NYMRMIFFAHHBIN-YMUGRNCXSA-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: 529.68

Molecular Weight (Monoisotopic): 529.2941

AlogP: 4.88

#Rotatable Bonds: 9

Polar Surface Area: 103.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.49

CX Basic pKa:

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: 0.05

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