[1-(2,3-Dihydro-benzofuran-5-yl)-1,3,4,9-tetrahydro-beta-carbolin-2-yl]-(5-pyridin-2-yl-furan-2-yl)-methanone

ID: ALA349359

Chembl Id: CHEMBL349359

PubChem CID: 44378165

Max Phase: Preclinical

Molecular Formula: C29H23N3O3

Molecular Weight: 461.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(-c2ccccn2)o1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)CCO2

Standard InChI:  InChI=1S/C29H23N3O3/c33-29(26-11-10-25(35-26)23-7-3-4-14-30-23)32-15-12-21-20-5-1-2-6-22(20)31-27(21)28(32)19-8-9-24-18(17-19)13-16-34-24/h1-11,14,17,28,31H,12-13,15-16H2

Standard InChI Key:  WOHTVFKCMZMJPD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA349359

   [1-(2,3-Dihydro-benzofuran-5-yl)-1,3,4,9-tetrahydro-beta-carbolin-2-yl]-(5-pyridin-2-yl-furan-2-yl)-methanone

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: 461.52

Molecular Weight (Monoisotopic): 461.1739

AlogP: 5.55

#Rotatable Bonds: 3

Polar Surface Area: 71.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.36

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -0.87

References

1. Sui Z, Guan J, Macielag MJ, Jiang W, Qiu Y, Kraft P, Bhattacharjee S, John TM, Craig E, Haynes-Johnson D, Clancy J..  (2003)  Synthesis and biological activities of novel beta-carbolines as PDE5 inhibitors.,  13  (4): [PMID:12639576] [10.1016/s0960-894x(02)01036-3]

Source

Source(1):

• Scientific Literature