1-(biphenyl-4-yl)ethanone O-3-(tert-butylamino)-2-hydroxypropyl oxime hydrochloride

ID: ALA3276792

Chembl Id: CHEMBL3276792

PubChem CID: 12380533

Max Phase: Preclinical

Molecular Formula: C21H29ClN2O2

Molecular Weight: 340.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\OCC(O)CNC(C)(C)C)c1ccc(-c2ccccc2)cc1.Cl

Standard InChI:  InChI=1S/C21H28N2O2.ClH/c1-16(23-25-15-20(24)14-22-21(2,3)4)17-10-12-19(13-11-17)18-8-6-5-7-9-18;/h5-13,20,22,24H,14-15H2,1-4H3;1H/b23-16+;

Standard InChI Key:  RQNUGCGRNCGINP-BVXBIMGVSA-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: 340.47

Molecular Weight (Monoisotopic): 340.2151

AlogP: 3.84

#Rotatable Bonds: 7

Polar Surface Area: 53.85

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.96

CX LogP: 3.62

CX LogD: 1.15

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -0.60

References

1. Leclerc G, Mann A, Wermuth CG, Bieth N, Schwartz J..  (1977)  Synthesis and beta-adrenergic blocking activity of a novel class of aromatic oxime ethers.,  20  (12): [PMID:22751] [10.1021/jm00222a023]

Source

Source(1):

• Scientific Literature