ID: ALA3350854

Max Phase: Preclinical

Molecular Formula: C31H39N5O4

Molecular Weight: 545.68

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)C(=O)C[C@@H]12

Standard InChI:  InChI=1S/C31H39N5O4/c1-31(2,3)40-30(39)34-26(16-22-18-32-24-13-8-7-12-23(22)24)29(38)33-25-14-9-15-35-20-36(28(37)17-27(25)35)19-21-10-5-4-6-11-21/h4-8,10-13,18,25-27,32H,9,14-17,19-20H2,1-3H3,(H,33,38)(H,34,39)/t25-,26+,27+/m1/s1

Standard InChI Key:  HZERTLNBHOHXEE-PVHODMMVSA-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: 545.68

Molecular Weight (Monoisotopic): 545.3002

AlogP: 3.94

#Rotatable Bonds: 7

Polar Surface Area: 106.77

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.63

CX Basic pKa: 5.67

CX LogP: 3.65

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.42

Np Likeness Score: -0.49

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