2-methoxy-N-((2-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl)methyl)benzamide

ID: ALA1823885

Chembl Id: CHEMBL1823885

PubChem CID: 56675805

Max Phase: Preclinical

Molecular Formula: C24H31N3O2

Molecular Weight: 393.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1C(=O)NCC1(N2CCN(C)CC2)CCc2ccccc2C1

Standard InChI:  InChI=1S/C24H31N3O2/c1-26-13-15-27(16-14-26)24(12-11-19-7-3-4-8-20(19)17-24)18-25-23(28)21-9-5-6-10-22(21)29-2/h3-10H,11-18H2,1-2H3,(H,25,28)

Standard InChI Key:  DXJDRYFGOJIXGT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1823885

   2-methoxy-N-[[2-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzamide

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: 393.53

Molecular Weight (Monoisotopic): 393.2416

AlogP: 2.60

#Rotatable Bonds: 5

Polar Surface Area: 44.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.83

CX LogP: 3.24

CX LogD: 2.67

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.85

Np Likeness Score: -0.83

References

1. McClure KJ, Maher M, Wu N, Chaplan SR, Eckert WA, Lee DH, Wickenden AD, Hermann M, Allison B, Hawryluk N, Breitenbucher JG, Grice CA..  (2011)  Discovery of a novel series of selective HCN1 blockers.,  21  (18): [PMID:21824780] [10.1016/j.bmcl.2011.07.051]

Source

Source(1):

• Scientific Literature