ID: ALA557850

Max Phase: Preclinical

Molecular Formula: C32H30ClN3O2

Molecular Weight: 524.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCN1CCC2c3ccccc3N(Cc3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3)C2C1

Standard InChI:  InChI=1S/C32H30ClN3O2/c33-25-11-9-24-10-13-26(34-29(24)19-25)12-8-22-4-3-5-23(18-22)20-36-30-7-2-1-6-27(30)28-14-16-35(21-31(28)36)17-15-32(37)38/h1-13,18-19,28,31H,14-17,20-21H2,(H,37,38)/b12-8+

Standard InChI Key:  GMXZORXKOQRUQT-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: 524.06

Molecular Weight (Monoisotopic): 523.2027

AlogP: 6.71

#Rotatable Bonds: 7

Polar Surface Area: 56.67

Molecular Species: ZWITTERION

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.70

CX Basic pKa: 9.53

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -0.76

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