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

ID: ALA371655

Chembl Id: CHEMBL371655

PubChem CID: 44402869

Max Phase: Preclinical

Molecular Formula: C35H40N4O2

Molecular Weight: 548.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN1[C@H](C)CN(c2cc3c(cc2OC)CCN3C(=O)c2ccc(-c3cccc(C)n3)c3ccccc23)C[C@@H]1C

Standard InChI:  InChI=1S/C35H40N4O2/c1-6-17-38-24(3)21-37(22-25(38)4)33-20-32-26(19-34(33)41-5)16-18-39(32)35(40)30-15-14-29(27-11-7-8-12-28(27)30)31-13-9-10-23(2)36-31/h7-15,19-20,24-25H,6,16-18,21-22H2,1-5H3/t24-,25+

Standard InChI Key:  ZWKRKMCSEOLRAV-PLQXJYEYSA-N

Alternative Forms

1. Parent:

   

   ALA371655

   [6-[(3S,5R)-3,5-dimethyl-4-propylpiperazin-1-yl]-5-methoxy-2,3-dihydroindol-1-yl]-[4-(6-methylpyridin-2-yl)naphthalen-1-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: 548.73

Molecular Weight (Monoisotopic): 548.3151

AlogP: 6.73

#Rotatable Bonds: 6

Polar Surface Area: 48.91

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.51

CX LogP: 6.42

CX LogD: 5.27

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: -1.07

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