1-(4-(methylamino)phenyl)ethanone O-3-(tert-butylamino)-2-hydroxypropyl oxime tartrate

ID: ALA3276796

Chembl Id: CHEMBL3276796

PubChem CID: 90679597

Max Phase: Preclinical

Molecular Formula: C20H33N3O8

Molecular Weight: 293.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ccc(/C(C)=N/OCC(O)CNC(C)(C)C)cc1.O=C(O)C(O)C(O)C(=O)O

Standard InChI:  InChI=1S/C16H27N3O2.C4H6O6/c1-12(13-6-8-14(17-5)9-7-13)19-21-11-15(20)10-18-16(2,3)4;5-1(3(7)8)2(6)4(9)10/h6-9,15,17-18,20H,10-11H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/b19-12+;

Standard InChI Key:  DLIBCAFDDSUEKG-NNTHFVATSA-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: 293.41

Molecular Weight (Monoisotopic): 293.2103

AlogP: 2.22

#Rotatable Bonds: 7

Polar Surface Area: 65.88

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.96

CX LogP: 1.45

CX LogD: -1.03

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.53

Np Likeness Score: -0.62

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