3-(5-((2-(7-chloroquinolin-2-yl)benzofuran-5-yl)methyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)propanoic acid

ID: ALA559928

Chembl Id: CHEMBL559928

PubChem CID: 45268266

Max Phase: Preclinical

Molecular Formula: C32H26ClN3O3

Molecular Weight: 536.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCN1CCc2c(c3ccccc3n2Cc2ccc3oc(-c4ccc5ccc(Cl)cc5n4)cc3c2)C1

Standard InChI:  InChI=1S/C32H26ClN3O3/c33-23-8-6-21-7-9-26(34-27(21)17-23)31-16-22-15-20(5-10-30(22)39-31)18-36-28-4-2-1-3-24(28)25-19-35(13-11-29(25)36)14-12-32(37)38/h1-10,15-17H,11-14,18-19H2,(H,37,38)

Standard InChI Key:  ABOXSYZUZSDMTI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA559928

   3-(5-((2-(7-chloroquinolin-2-yl)benzofuran-5-yl)methyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)propanoic acid

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

Calculated Properties

Molecular Weight: 536.03

Molecular Weight (Monoisotopic): 535.1663

AlogP: 7.14

#Rotatable Bonds: 6

Polar Surface Area: 71.50

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.68

CX Basic pKa: 7.65

CX LogP: 3.63

CX LogD: 3.48

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -0.97

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