2-((4-Allyl-5-(2-(4-chlorophenyl)quinolin-4-yl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-(1-(hydroxyimino)ethyl)phenyl)acetamide

ID: ALA4740393

Chembl Id: CHEMBL4740393

PubChem CID: 155813286

Max Phase: Preclinical

Molecular Formula: C30H25ClN6O2S

Molecular Weight: 569.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCn1c(SCC(=O)Nc2ccc(/C(C)=N\O)cc2)nnc1-c1cc(-c2ccc(Cl)cc2)nc2ccccc12

Standard InChI:  InChI=1S/C30H25ClN6O2S/c1-3-16-37-29(25-17-27(21-8-12-22(31)13-9-21)33-26-7-5-4-6-24(25)26)34-35-30(37)40-18-28(38)32-23-14-10-20(11-15-23)19(2)36-39/h3-15,17,39H,1,16,18H2,2H3,(H,32,38)/b36-19-

Standard InChI Key:  QOZIUJUUHPTKBC-WBIBEUCMSA-N

Alternative Forms

1. Parent:

   

   ALA4740393

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 569.09

Molecular Weight (Monoisotopic): 568.1448

AlogP: 6.93

#Rotatable Bonds: 9

Polar Surface Area: 105.29

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.63

CX Basic pKa: 2.77

CX LogP: 6.15

CX LogD: 5.95

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.07

Np Likeness Score: -1.99

References

1. Kaoud TS,Mohassab AM,Hassan HA,Yan C,Van Ravenstein SX,Abdelhamid D,Dalby KN,Abdel-Aziz M.  (2020)  NO-releasing STAT3 inhibitors suppress BRAF-mutant melanoma growth.,  186  [PMID:31784187] [10.1016/j.ejmech.2019.111885]

Source

Source(1):

• Scientific Literature