4-(1-(3-(tert-butylamino)-2-hydroxypropoxyimino)ethyl)-N,N-dimethylbenzenesulfonamide hydrochloride

ID: ALA3276797

Chembl Id: CHEMBL3276797

PubChem CID: 12380544

Max Phase: Preclinical

Molecular Formula: C17H30ClN3O4S

Molecular Weight: 371.50

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H29N3O4S.ClH/c1-13(19-24-12-15(21)11-18-17(2,3)4)14-7-9-16(10-8-14)25(22,23)20(5)6;/h7-10,15,18,21H,11-12H2,1-6H3;1H/b19-13+;

Standard InChI Key:  BPFIPYQXHISBJM-XTWSRORZSA-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: 371.50

Molecular Weight (Monoisotopic): 371.1879

AlogP: 1.43

#Rotatable Bonds: 8

Polar Surface Area: 91.23

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.96

CX LogP: 1.03

CX LogD: -1.45

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: -1.32

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