1-(4-(methylsulfinyl)phenyl)ethanone O-3-(tert-butylamino)-2-hydroxypropyl oxime hydrochloride

ID: ALA3276788

Chembl Id: CHEMBL3276788

PubChem CID: 12380525

Max Phase: Preclinical

Molecular Formula: C16H27ClN2O3S

Molecular Weight: 326.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\OCC(O)CNC(C)(C)C)c1ccc([S+](C)[O-])cc1.Cl

Standard InChI:  InChI=1S/C16H26N2O3S.ClH/c1-12(13-6-8-15(9-7-13)22(5)20)18-21-11-14(19)10-17-16(2,3)4;/h6-9,14,17,19H,10-11H2,1-5H3;1H/b18-12+;

Standard InChI Key:  IJXTVYMJKYRULR-XMMWENQYSA-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: 326.46

Molecular Weight (Monoisotopic): 326.1664

AlogP: 1.91

#Rotatable Bonds: 7

Polar Surface Area: 76.91

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.96

CX LogP: 0.71

CX LogD: -1.77

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.46

Np Likeness Score: -0.47

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