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

ID: ALA190298

Chembl Id: CHEMBL190298

PubChem CID: 10150796

Max Phase: Preclinical

Molecular Formula: C24H27N5O

Molecular Weight: 401.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(OCCN3CCN(Cc4cccc5[nH]cnc45)CC3)cccc2n1

Standard InChI:  InChI=1S/C24H27N5O/c1-18-8-9-20-21(27-18)5-3-7-23(20)30-15-14-28-10-12-29(13-11-28)16-19-4-2-6-22-24(19)26-17-25-22/h2-9,17H,10-16H2,1H3,(H,25,26)

Standard InChI Key:  FGBDLJIVZVBTAG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA190298

   5-{2-[4-(3H-Benzimidazol-4-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: 401.51

Molecular Weight (Monoisotopic): 401.2216

AlogP: 3.62

#Rotatable Bonds: 6

Polar Surface Area: 57.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.15

CX Basic pKa: 7.85

CX LogP: 2.98

CX LogD: 2.39

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.23

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