1-(2,4-dichlorophenyl)ethanone O-3-(tert-butylamino)-2-hydroxypropyl oxime hydrochloride

ID: ALA3276804

Chembl Id: CHEMBL3276804

PubChem CID: 12380559

Max Phase: Preclinical

Molecular Formula: C15H23Cl3N2O2

Molecular Weight: 333.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\OCC(O)CNC(C)(C)C)c1ccc(Cl)cc1Cl.Cl

Standard InChI:  InChI=1S/C15H22Cl2N2O2.ClH/c1-10(13-6-5-11(16)7-14(13)17)19-21-9-12(20)8-18-15(2,3)4;/h5-7,12,18,20H,8-9H2,1-4H3;1H/b19-10+;

Standard InChI Key:  XYTIQQDYBVCAHG-ZIOFAICLSA-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: 333.26

Molecular Weight (Monoisotopic): 332.1058

AlogP: 3.48

#Rotatable Bonds: 6

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: 3.19

CX LogD: 0.71

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.62

Np Likeness Score: -1.02

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