ID: ALA3350281

Max Phase: Preclinical

Molecular Formula: C34H37N5O5

Molecular Weight: 595.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(c3cccc4ccccc34)C(=O)C[C@H]12

Standard InChI:  InChI=1S/C34H37N5O5/c1-34(2,3)44-32(42)37-27(18-22-20-35-25-14-7-6-12-23(22)25)31(41)36-26-15-9-17-38-29(26)19-30(40)39(33(38)43)28-16-8-11-21-10-4-5-13-24(21)28/h4-8,10-14,16,20,26-27,29,35H,9,15,17-19H2,1-3H3,(H,36,41)(H,37,42)/t26-,27-,29+/m0/s1

Standard InChI Key:  ZILYTDLSNXITMI-HPUNYJORSA-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: 595.70

Molecular Weight (Monoisotopic): 595.2795

AlogP: 5.26

#Rotatable Bonds: 6

Polar Surface Area: 123.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.45

CX Basic pKa:

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.28

Np Likeness Score: -0.53

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