ID: ALA551520

Max Phase: Preclinical

Molecular Formula: C32H26F3N3O2

Molecular Weight: 541.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCN1CCc2c(c3c(F)cccc3n2Cc2cccc(/C=C/c3ccc4cc(F)c(F)cc4n3)c2)C1

Standard InChI:  InChI=1S/C32H26F3N3O2/c33-25-5-2-6-30-32(25)24-19-37(14-12-31(39)40)13-11-29(24)38(30)18-21-4-1-3-20(15-21)7-9-23-10-8-22-16-26(34)27(35)17-28(22)36-23/h1-10,15-17H,11-14,18-19H2,(H,39,40)/b9-7+

Standard InChI Key:  XHBCJHHCLXBLOP-VQHVLOKHSA-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: 541.57

Molecular Weight (Monoisotopic): 541.1977

AlogP: 6.66

#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: 3.61

CX Basic pKa: 7.06

CX LogP: 4.03

CX LogD: 3.63

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -1.02

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