1-[5-Methoxy-6-(4-methyl-piperazin-1-yl)-2,3-dihydro-indol-1-yl]-2-(4-nitro-phenyl)-ethanone

ID: ALA2113097

Chembl Id: CHEMBL2113097

PubChem CID: 71458050

Max Phase: Preclinical

Molecular Formula: C22H26N4O4

Molecular Weight: 410.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1N1CCN(C)CC1)N(C(=O)Cc1cccc([N+](=O)[O-])c1)CC2

Standard InChI:  InChI=1S/C22H26N4O4/c1-23-8-10-24(11-9-23)20-15-19-17(14-21(20)30-2)6-7-25(19)22(27)13-16-4-3-5-18(12-16)26(28)29/h3-5,12,14-15H,6-11,13H2,1-2H3

Standard InChI Key:  KQAZXGGJWOJJAY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2113097

   1-[5-Methoxy-6-(4-methylpiperazin-1-yl)-2,3-dihydroindol-1-yl]-2-(3-nitrophenyl)ethanone

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: 410.47

Molecular Weight (Monoisotopic): 410.1954

AlogP: 2.49

#Rotatable Bonds: 5

Polar Surface Area: 79.16

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.41

CX LogP: 2.69

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -1.48

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