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

ID: ALA4747318

Chembl Id: CHEMBL4747318

PubChem CID: 155814778

Max Phase: Preclinical

Molecular Formula: C30H26N6O2S

Molecular Weight: 534.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCn1c(SCC(=O)Nc2ccc(/C(C)=N\O)cc2)nnc1-c1cc(-c2ccccc2)nc2ccccc12

Standard InChI:  InChI=1S/C30H26N6O2S/c1-3-17-36-29(25-18-27(22-9-5-4-6-10-22)32-26-12-8-7-11-24(25)26)33-34-30(36)39-19-28(37)31-23-15-13-21(14-16-23)20(2)35-38/h3-16,18,38H,1,17,19H2,2H3,(H,31,37)/b35-20-

Standard InChI Key:  KHOUPLYHJRQMOU-OJYCWLPVSA-N

Alternative Forms

1. Parent:

   

   ALA4747318

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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: 534.65

Molecular Weight (Monoisotopic): 534.1838

AlogP: 6.28

#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: 5.55

CX LogD: 5.35

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.08

Np Likeness Score: -1.89

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