ID: ALA550458

Max Phase: Preclinical

Molecular Formula: C31H26ClN3O2

Molecular Weight: 508.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)C1

Standard InChI:  InChI=1S/C31H26ClN3O2/c32-24-11-9-23-10-13-25(33-28(23)17-24)12-8-21-4-3-5-22(16-21)18-35-29-7-2-1-6-26(29)27-19-34(20-31(36)37)15-14-30(27)35/h1-13,16-17H,14-15,18-20H2,(H,36,37)/b12-8+

Standard InChI Key:  WDOGIYXRQBGYAH-XYOKQWHBSA-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: 508.02

Molecular Weight (Monoisotopic): 507.1714

AlogP: 6.50

#Rotatable Bonds: 6

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: 1.66

CX Basic pKa: 7.75

CX LogP: 3.85

CX LogD: 3.72

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -0.99

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