N-((4-(4-isopropylpiperazin-1-yl)-1-phenylpiperidin-4-yl)methyl)-2-methoxybenzamide

ID: ALA1823888

Chembl Id: CHEMBL1823888

PubChem CID: 56679123

Max Phase: Preclinical

Molecular Formula: C27H38N4O2

Molecular Weight: 450.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1C(=O)NCC1(N2CCN(C(C)C)CC2)CCN(c2ccccc2)CC1

Standard InChI:  InChI=1S/C27H38N4O2/c1-22(2)29-17-19-31(20-18-29)27(13-15-30(16-14-27)23-9-5-4-6-10-23)21-28-26(32)24-11-7-8-12-25(24)33-3/h4-12,22H,13-21H2,1-3H3,(H,28,32)

Standard InChI Key:  QQYVQGUQVYVEFA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1823888

   2-methoxy-N-[[1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)piperidin-4-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: 450.63

Molecular Weight (Monoisotopic): 450.2995

AlogP: 3.49

#Rotatable Bonds: 7

Polar Surface Area: 48.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.14

CX LogP: 3.37

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.70

Np Likeness Score: -1.30

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