ID: ALA558638

Max Phase: Preclinical

Molecular Formula: C32H27ClFN3O2

Molecular Weight: 540.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4cc(F)c(Cl)cc4n3)c2)C1

Standard InChI:  InChI=1S/C32H27ClFN3O2/c33-27-18-29-23(17-28(27)34)9-11-24(35-29)10-8-21-4-3-5-22(16-21)19-37-30-7-2-1-6-25(30)26-20-36(14-12-31(26)37)15-13-32(38)39/h1-11,16-18H,12-15,19-20H2,(H,38,39)/b10-8+

Standard InChI Key:  QBVPBGNONCPCBN-CSKARUKUSA-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: 540.04

Molecular Weight (Monoisotopic): 539.1776

AlogP: 7.03

#Rotatable Bonds: 7

Polar Surface Area: 58.36

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.72

CX Basic pKa: 7.66

CX LogP: 4.23

CX LogD: 4.08

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -1.08

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