ID: ALA3350871

Max Phase: Preclinical

Molecular Formula: C29H36N4O5

Molecular Weight: 520.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12

Standard InChI:  InChI=1S/C29H36N4O5/c1-29(2,3)38-27(36)31-23(17-20-11-6-4-7-12-20)26(35)30-22-15-10-16-32-24(22)18-25(34)33(28(32)37)19-21-13-8-5-9-14-21/h4-9,11-14,22-24H,10,15-19H2,1-3H3,(H,30,35)(H,31,36)/t22-,23+,24-/m1/s1

Standard InChI Key:  XMLAYVLIWWLAHY-TZRRMPRUSA-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: 520.63

Molecular Weight (Monoisotopic): 520.2686

AlogP: 3.62

#Rotatable Bonds: 7

Polar Surface Area: 108.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.45

CX Basic pKa:

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.58

Np Likeness Score: -0.62

References

1. Bartolomé-Nebreda JM, Gómez-Monterrey I, García-López MT, González-Muñiz R, Martín-Martínez M, Ballaz S, Cenarruzabeitia E, LaTorre M, Del Río J, Herranz R..  (1999)  5-(Tryptophyl)amino-1,3-dioxoperhydropyrido[1,2-c]pyrimidine-based potent and selective CCK(1) receptor antagonists: structural modifications at the tryptophan domain.,  42  (22): [PMID:10579828] [10.1021/jm991078x]

Source

Source(1):

• Scientific Literature