ID: ALA549700

Max Phase: Preclinical

Molecular Formula: C30H25ClN2O2

Molecular Weight: 481.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCCc1cn(Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c2ccccc12

Standard InChI:  InChI=1S/C30H25ClN2O2/c31-25-14-12-23-13-16-26(32-28(23)18-25)15-11-21-5-3-6-22(17-21)19-33-20-24(7-4-10-30(34)35)27-8-1-2-9-29(27)33/h1-3,5-6,8-9,11-18,20H,4,7,10,19H2,(H,34,35)/b15-11+

Standard InChI Key:  HQSZWYSYDRPBPT-RVDMUPIBSA-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: 481.00

Molecular Weight (Monoisotopic): 480.1605

AlogP: 7.47

#Rotatable Bonds: 8

Polar Surface Area: 55.12

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.64

CX Basic pKa: 3.13

CX LogP: 7.73

CX LogD: 5.18

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -0.88

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