(E)-N-(4-chlorophenyl)-2-(hydroxyimino)-2-(1-methyl-1H-indol-3-yl)acetamide

ID: ALA5279423

Chembl Id: CHEMBL5279423

Max Phase: Preclinical

Molecular Formula: C17H14ClN3O2

Molecular Weight: 327.77

Names and Identifiers

Canonical SMILES:  Cn1cc(/C(=N\O)C(=O)Nc2ccc(Cl)cc2)c2ccccc21

Standard InChI:  InChI=1S/C17H14ClN3O2/c1-21-10-14(13-4-2-3-5-15(13)21)16(20-23)17(22)19-12-8-6-11(18)7-9-12/h2-10,23H,1H3,(H,19,22)/b20-16+

Standard InChI Key:  BATWACQYRCZBLP-CAPFRKAQSA-N

Alternative Forms

1. Parent:

   

   ALA5279423

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 327.77

Molecular Weight (Monoisotopic): 327.0775

AlogP: 3.65

#Rotatable Bonds: 3

Polar Surface Area: 66.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.39

CX Basic pKa: ┄

CX LogP: 3.86

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.44

Np Likeness Score: -1.23

References

1. Fan CW, Li MS, Song XX, Luo L, Jiang JC, Luo JZ, Wang HS..  (2023)  Discovery of novel 2-oximino-2-indolylacetamide derivatives as potent anticancer agents capable of inducing cell autophagy and ferroptosis.,  80  [PMID:36709571] [10.1016/j.bmc.2023.117176]

Source

Source(1):

• Scientific Literature