ID: ALA554691

Max Phase: Preclinical

Molecular Formula: C32H30ClN3O2

Molecular Weight: 524.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCC(=O)O)CCc1cn(Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c2ccccc12

Standard InChI:  InChI=1S/C32H30ClN3O2/c1-35(18-16-32(37)38)17-15-26-22-36(31-8-3-2-7-29(26)31)21-24-6-4-5-23(19-24)9-13-28-14-11-25-10-12-27(33)20-30(25)34-28/h2-14,19-20,22H,15-18,21H2,1H3,(H,37,38)/b13-9+

Standard InChI Key:  NBUBMUGIBJKTSQ-UKTHLTGXSA-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: 7.01

#Rotatable Bonds: 10

Polar Surface Area: 58.36

Molecular Species: ZWITTERION

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.75

CX Basic pKa: 9.69

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -1.05

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