ID: ALA306384

Max Phase: Preclinical

Molecular Formula: C29H31N5O3

Molecular Weight: 497.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)Nc2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1

Standard InChI:  InChI=1S/C29H31N5O3/c1-19-17-22(28-30-20(2)37-32-28)7-11-25(19)21-5-9-24(10-6-21)31-29(35)23-8-12-27(36-4)26(18-23)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)

Standard InChI Key:  BRWASLBCBODGKZ-UHFFFAOYSA-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: 497.60

Molecular Weight (Monoisotopic): 497.2427

AlogP: 5.03

#Rotatable Bonds: 6

Polar Surface Area: 83.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.34

CX LogP: 5.41

CX LogD: 5.14

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -1.62

References

1. Clitherow JW, Scopes DI, Skingle M, Jordan CC, Feniuk W, Campbell IB, Carter MC, Collington EW, Connor HE, Higgins GA..  (1994)  Evolution of a novel series of [(N,N-dimethylamino)propyl]- and piperazinylbenzanilides as the first selective 5-HT1D antagonists.,  37  (15): [PMID:8057272] [10.1021/jm00041a001]

Source

Source(1):

• Scientific Literature