2-ethoxy-N-((4-(4-isopropylpiperazin-1-yl)tetrahydro-2H-pyran-4-yl)methyl)benzamide

ID: ALA1823887

Chembl Id: CHEMBL1823887

PubChem CID: 56665509

Max Phase: Preclinical

Molecular Formula: C22H35N3O3

Molecular Weight: 389.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1C(=O)NCC1(N2CCN(C(C)C)CC2)CCOCC1

Standard InChI:  InChI=1S/C22H35N3O3/c1-4-28-20-8-6-5-7-19(20)21(26)23-17-22(9-15-27-16-10-22)25-13-11-24(12-14-25)18(2)3/h5-8,18H,4,9-17H2,1-3H3,(H,23,26)

Standard InChI Key:  QSDOZSRIMYNGLX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1823887

   2-ethoxy-N-[[4-(4-propan-2-ylpiperazin-1-yl)oxan-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: 389.54

Molecular Weight (Monoisotopic): 389.2678

AlogP: 2.39

#Rotatable Bonds: 7

Polar Surface Area: 54.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.17

CX LogP: 1.77

CX LogD: 0.94

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.78

Np Likeness Score: -1.51

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