(E)-2-(1H-benzo[d]imidazol-2-ylthio)-N'-(3-ethoxy-2-hydroxybenzylidene)acetohydrazide

ID: ALA4541218

Chembl Id: CHEMBL4541218

PubChem CID: 135457670

Max Phase: Preclinical

Molecular Formula: C18H18N4O3S

Molecular Weight: 370.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1cccc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)c1O

Standard InChI:  InChI=1S/C18H18N4O3S/c1-2-25-15-9-5-6-12(17(15)24)10-19-22-16(23)11-26-18-20-13-7-3-4-8-14(13)21-18/h3-10,24H,2,11H2,1H3,(H,20,21)(H,22,23)/b19-10+

Standard InChI Key:  PSXIXWPQWQJAHG-VXLYETTFSA-N

Alternative Forms

1. Parent:

   

   ALA4541218

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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: 370.43

Molecular Weight (Monoisotopic): 370.1100

AlogP: 2.91

#Rotatable Bonds: 7

Polar Surface Area: 99.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.23

CX Basic pKa: 4.19

CX LogP: 2.97

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.34

Np Likeness Score: -2.12

References

1.  (2016)  Small molecules inhibiting oncoprotein Myc, 

Source

Source(1):

• Patent Bioactivity Data