[6-((3S,5R)-3,5-Dimethyl-piperazin-1-yl)-5-methoxy-2,3-dihydro-indol-1-yl]-[4-(6-methyl-pyridin-2-yl)-naphthalen-1-yl]-methanone

ID: ALA195897

Chembl Id: CHEMBL195897

PubChem CID: 44402878

Max Phase: Preclinical

Molecular Formula: C32H34N4O2

Molecular Weight: 506.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3cccc(C)n3)c3ccccc13)CC2

Standard InChI:  InChI=1S/C32H34N4O2/c1-20-8-7-11-28(34-20)26-12-13-27(25-10-6-5-9-24(25)26)32(37)36-15-14-23-16-31(38-4)30(17-29(23)36)35-18-21(2)33-22(3)19-35/h5-13,16-17,21-22,33H,14-15,18-19H2,1-4H3/t21-,22+

Standard InChI Key:  VTQSIRZSABRYHH-SZPZYZBQSA-N

Alternative Forms

1. Parent:

   

   ALA195897

   cis-6-(3,5-Dimethylpiperazin-1-yl)-5-methoxy-1-[4-(6-methylpyridin-2-yl)-1-naphthoyl]indoline

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: 506.65

Molecular Weight (Monoisotopic): 506.2682

AlogP: 5.61

#Rotatable Bonds: 4

Polar Surface Area: 57.70

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.00

CX LogP: 5.15

CX LogD: 3.55

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -0.89

References

1. Wyman PA, Marshall HR, Flynn ST, King RJ, Thompson M, Smith PW, Hadley MS, Price GW, Scott CM, Dawson LA..  (2005)  Identification of a potent and selective 5-HT1B receptor antagonist.,  15  (21): [PMID:16153839] [10.1016/j.bmcl.2005.07.085]

Source

Source(1):

• Scientific Literature