ID: ALA550859

Max Phase: Preclinical

Molecular Formula: C33H30ClN3O3

Molecular Weight: 552.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)c1c(n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)CCN(CCC(=O)O)C1

Standard InChI:  InChI=1S/C33H30ClN3O3/c1-40-27-11-12-31-28(19-27)29-21-36(16-14-33(38)39)15-13-32(29)37(31)20-23-4-2-3-22(17-23)5-9-26-10-7-24-6-8-25(34)18-30(24)35-26/h2-12,17-19H,13-16,20-21H2,1H3,(H,38,39)/b9-5+

Standard InChI Key:  JUPXEQCJDWAVKT-WEVVVXLNSA-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: 552.07

Molecular Weight (Monoisotopic): 551.1976

AlogP: 6.90

#Rotatable Bonds: 8

Polar Surface Area: 67.59

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.56

CX Basic pKa: 7.32

CX LogP: 3.93

CX LogD: 3.66

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -0.94

References

1. Bonjoch J, Diaba F, Pagès L, Pérez D, Soca L, Miralpeix M, Vilella D, Anton P, Puig C..  (2009)  Synthesis and structure-activity relationships of gamma-carboline derivatives as potent and selective cysLT(1) antagonists.,  19  (15): [PMID:19505824] [10.1016/j.bmcl.2009.05.094]

Source

Source(1):

• Scientific Literature