ID: ALA73446

Max Phase: Preclinical

Molecular Formula: C30H36N2O5

Molecular Weight: 504.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCOC(=O)c1ccc(-c2ccc(NC(=O)c3ccc(OC)c(CCCN(C)C)c3)cc2)c(C)c1

Standard InChI:  InChI=1S/C30H36N2O5/c1-21-19-25(30(34)37-18-17-35-4)10-14-27(21)22-8-12-26(13-9-22)31-29(33)24-11-15-28(36-5)23(20-24)7-6-16-32(2)3/h8-15,19-20H,6-7,16-18H2,1-5H3,(H,31,33)

Standard InChI Key:  RYJKLOQHRYQMKA-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: 504.63

Molecular Weight (Monoisotopic): 504.2624

AlogP: 5.22

#Rotatable Bonds: 12

Polar Surface Area: 77.10

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.53

CX LogP: 5.70

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -0.92

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