(E)-3-tert-butyl-N'-(2,4-dihydroxybenzylidene)-1-phenyl-1H-pyrazole-5-carbohydrazide

ID: ALA4459652

Chembl Id: CHEMBL4459652

PubChem CID: 135515715

Max Phase: Preclinical

Molecular Formula: C21H22N4O3

Molecular Weight: 378.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(C(=O)N/N=C/c2ccc(O)cc2O)n(-c2ccccc2)n1

Standard InChI:  InChI=1S/C21H22N4O3/c1-21(2,3)19-12-17(25(24-19)15-7-5-4-6-8-15)20(28)23-22-13-14-9-10-16(26)11-18(14)27/h4-13,26-27H,1-3H3,(H,23,28)/b22-13+

Standard InChI Key:  OFAMTOLWXDCYMV-LPYMAVHISA-N

Alternative Forms

1. Parent:

   

   ALA4459652

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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: 378.43

Molecular Weight (Monoisotopic): 378.1692

AlogP: 3.34

#Rotatable Bonds: 4

Polar Surface Area: 99.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.61

CX Basic pKa: 1.46

CX LogP: 4.29

CX LogD: 4.27

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -1.31

References

1.  (2016)  Small molecules inhibiting oncoprotein Myc, 

Source

Source(1):

• Patent Bioactivity Data