ID: ALA3350856

Max Phase: Preclinical

Molecular Formula: C32H41N5O5

Molecular Weight: 575.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1C[C@H]2[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C(=O)N1Cc1ccccc1

Standard InChI:  InChI=1S/C32H41N5O5/c1-32(2,3)42-30(39)35-26(17-22-19-33-24-14-9-8-13-23(22)24)29(38)34-25-15-10-16-36-27(25)18-28(41-4)37(31(36)40)20-21-11-6-5-7-12-21/h5-9,11-14,19,25-28,33H,10,15-18,20H2,1-4H3,(H,34,38)(H,35,39)/t25-,26+,27+,28-/m1/s1

Standard InChI Key:  LRFJEKQGCQEJLY-WXIAYYLYSA-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: 575.71

Molecular Weight (Monoisotopic): 575.3108

AlogP: 4.55

#Rotatable Bonds: 8

Polar Surface Area: 116.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.59

CX Basic pKa:

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.36

Np Likeness Score: -0.34

References

1. Bartolomé-Nebreda JM, García-López MT, González-Muñiz R, Cenarruzabeitia E, Latorre M, Del Río J, Herranz R..  (2001)  5-(Tryptophyl)amino-1,3-dioxoperhydropyrido[1,2-c]pyrimidine-based potent and selective CCK(1) receptor antagonists: structure-activity relationship studies on the central 1,3-dioxoperhydropyrido[1,2-c]pyrimidine scaffold.,  44  (24): [PMID:11708921] [10.1021/jm010898i]

Source

Source(1):

• Scientific Literature