5-{2-[4-(1H-Indol-7-ylmethyl)-piperazin-1-yl]-ethoxy}-2-methyl-quinoline

ID: ALA190190

Chembl Id: CHEMBL190190

PubChem CID: 10216160

Max Phase: Preclinical

Molecular Formula: C25H28N4O

Molecular Weight: 400.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(OCCN3CCN(Cc4cccc5cc[nH]c45)CC3)cccc2n1

Standard InChI:  InChI=1S/C25H28N4O/c1-19-8-9-22-23(27-19)6-3-7-24(22)30-17-16-28-12-14-29(15-13-28)18-21-5-2-4-20-10-11-26-25(20)21/h2-11,26H,12-18H2,1H3

Standard InChI Key:  XIBTUZZUCSZXOR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA190190

   5-{2-[4-(1H-Indol-7-ylmethyl)piperazin-1-yl]ethoxy}-2-methylquinoline

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: 400.53

Molecular Weight (Monoisotopic): 400.2263

AlogP: 4.22

#Rotatable Bonds: 6

Polar Surface Area: 44.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.09

CX LogP: 3.79

CX LogD: 3.02

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.01

References

1. Ward SE, Harrington FP, Gordon LJ, Hopley SC, Scott CM, Watson JM..  (2005)  Discovery of the first potent, selective 5-hydroxytryptamine1D receptor antagonist.,  48  (10): [PMID:15887956] [10.1021/jm049039v]

Source

Source(1):

• Scientific Literature