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

ID: ALA195114

Chembl Id: CHEMBL195114

PubChem CID: 44402876

Max Phase: Preclinical

Molecular Formula: C31H32N4O2

Molecular Weight: 492.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1N1CCN(C)CC1)N(C(=O)c1ccc(-c3cccc(C)n3)c3ccccc13)CC2

Standard InChI:  InChI=1S/C31H32N4O2/c1-21-7-6-10-27(32-21)25-11-12-26(24-9-5-4-8-23(24)25)31(36)35-14-13-22-19-30(37-3)29(20-28(22)35)34-17-15-33(2)16-18-34/h4-12,19-20H,13-18H2,1-3H3

Standard InChI Key:  VRZFVFUNXILBIL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA195114

   [5-Methoxy-6-(4-methylpiperazin-1-yl)-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: 492.62

Molecular Weight (Monoisotopic): 492.2525

AlogP: 5.17

#Rotatable Bonds: 4

Polar Surface Area: 48.91

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.41

CX LogP: 4.70

CX LogD: 4.40

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -1.16

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