ID: ALA3350858

Max Phase: Preclinical

Molecular Formula: C31H37N5O4S

Molecular Weight: 575.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=S)N(Cc3ccccc3)C(=O)C[C@@H]12

Standard InChI:  InChI=1S/C31H37N5O4S/c1-31(2,3)40-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,32H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+/m1/s1

Standard InChI Key:  XCJKSJQOSBEHKV-ZNZIZOMTSA-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: 575.74

Molecular Weight (Monoisotopic): 575.2566

AlogP: 4.27

#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: 13.64

CX Basic pKa:

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.36

Np Likeness Score: -0.62

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