1-(2-chlorophenyl)-N-methyl-N-[(1S)-1-methylpropyl]isoquinoline-3-carboxamide

ID: ALA251953

Chembl Id: CHEMBL251953

PubChem CID: 13272374

Max Phase: Preclinical

Molecular Formula: C21H21ClN2O

Molecular Weight: 352.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)N([11CH3])C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1

Standard InChI:  InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m0/s1/i3-1

Standard InChI Key:  RAVIZVQZGXBOQO-MGICXFKJSA-N

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: 352.87

Molecular Weight (Monoisotopic): 352.1342

AlogP: 5.43

#Rotatable Bonds: 4

Polar Surface Area: 33.20

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.88

CX LogP: 5.36

CX LogD: 5.36

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: -1.09

References

1. Briard E, Zoghbi SS, Imaizumi M, Gourley JP, Shetty HU, Hong J, Cropley V, Fujita M, Innis RB, Pike VW..  (2008)  Synthesis and evaluation in monkey of two sensitive 11C-labeled aryloxyanilide ligands for imaging brain peripheral benzodiazepine receptors in vivo.,  51  (1): [PMID:18067245] [10.1021/jm0707370]

Source

Source(1):

• Scientific Literature