ID: ALA3350282

Max Phase: Preclinical

Molecular Formula: C32H39N5O5

Molecular Weight: 573.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](c1ccccc1)N1C(=O)C[C@@H]2[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O

Standard InChI:  InChI=1S/C32H39N5O5/c1-20(21-11-6-5-7-12-21)37-28(38)18-27-25(15-10-16-36(27)31(37)41)34-29(39)26(35-30(40)42-32(2,3)4)17-22-19-33-24-14-9-8-13-23(22)24/h5-9,11-14,19-20,25-27,33H,10,15-18H2,1-4H3,(H,34,39)(H,35,40)/t20-,25-,26-,27+/m0/s1

Standard InChI Key:  HAHDIJYZOQGECB-GIIILEAUSA-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: 573.69

Molecular Weight (Monoisotopic): 573.2951

AlogP: 4.67

#Rotatable Bonds: 7

Polar Surface Area: 123.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.44

CX Basic pKa:

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.38

Np Likeness Score: -0.51

References

1. Bartolomé-Nebreda JM, Patiño-Molina R, Martín-Martínez M, Gómez-Monterrey I, 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 substituent at N2-position.,  44  (13): [PMID:11405658] [10.1021/jm010813d]

Source

Source(1):

• Scientific Literature