[6-((3S,5R)-4-Ethyl-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: ALA434355

Chembl Id: CHEMBL434355

PubChem CID: 44402868

Max Phase: Preclinical

Molecular Formula: C34H38N4O2

Molecular Weight: 534.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1[C@H](C)CN(c2cc3c(cc2OC)CCN3C(=O)c2ccc(-c3cccc(C)n3)c3ccccc23)C[C@@H]1C

Standard InChI:  InChI=1S/C34H38N4O2/c1-6-37-23(3)20-36(21-24(37)4)32-19-31-25(18-33(32)40-5)16-17-38(31)34(39)29-15-14-28(26-11-7-8-12-27(26)29)30-13-9-10-22(2)35-30/h7-15,18-19,23-24H,6,16-17,20-21H2,1-5H3/t23-,24+

Standard InChI Key:  QKCBSVCHRGFMBU-PSWAGMNNSA-N

Alternative Forms

1. Parent:

   

   ALA434355

   [6-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-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: 534.70

Molecular Weight (Monoisotopic): 534.2995

AlogP: 6.34

#Rotatable Bonds: 5

Polar Surface Area: 48.91

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.21

CX LogP: 5.89

CX LogD: 5.02

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: -0.96

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