ID: ALA562930

Max Phase: Preclinical

Molecular Formula: C33H25ClN2O2

Molecular Weight: 517.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCc1ccc2c(c1)c1ccccc1n2Cc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1

Standard InChI:  InChI=1S/C33H25ClN2O2/c34-26-13-11-25-12-15-27(35-30(25)20-26)14-8-22-4-3-5-24(18-22)21-36-31-7-2-1-6-28(31)29-19-23(9-16-32(29)36)10-17-33(37)38/h1-9,11-16,18-20H,10,17,21H2,(H,37,38)/b14-8+

Standard InChI Key:  CWMGLOOAUHZUQW-RIYZIHGNSA-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: 517.03

Molecular Weight (Monoisotopic): 516.1605

AlogP: 8.23

#Rotatable Bonds: 7

Polar Surface Area: 55.12

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.73

CX Basic pKa: 3.14

CX LogP: 8.32

CX LogD: 5.83

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -0.63

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