ID: ALA3350850

Max Phase: Preclinical

Molecular Formula: C31H41N5O3

Molecular Weight: 531.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2CN(Cc3ccccc3)CC[C@@H]12

Standard InChI:  InChI=1S/C31H41N5O3/c1-31(2,3)39-30(38)34-27(18-23-19-32-25-13-8-7-12-24(23)25)29(37)33-26-14-9-16-36-21-35(17-15-28(26)36)20-22-10-5-4-6-11-22/h4-8,10-13,19,26-28,32H,9,14-18,20-21H2,1-3H3,(H,33,37)(H,34,38)/t26-,27+,28+/m1/s1

Standard InChI Key:  CNIFEKSWYJQXLP-PKTNWEFCSA-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: 531.70

Molecular Weight (Monoisotopic): 531.3209

AlogP: 4.42

#Rotatable Bonds: 7

Polar Surface Area: 89.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.76

CX Basic pKa: 6.78

CX LogP: 4.37

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.42

Np Likeness Score: -0.67

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