(E)-N'-(4-(diethylamino)-2-hydroxybenzylidene)-2-(5-phenyl-2H-tetrazol-2-yl)acetohydrazide

ID: ALA4440972

Chembl Id: CHEMBL4440972

PubChem CID: 135457609

Max Phase: Preclinical

Molecular Formula: C20H23N7O2

Molecular Weight: 393.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc(/C=N/NC(=O)Cn2nnc(-c3ccccc3)n2)c(O)c1

Standard InChI:  InChI=1S/C20H23N7O2/c1-3-26(4-2)17-11-10-16(18(28)12-17)13-21-22-19(29)14-27-24-20(23-25-27)15-8-6-5-7-9-15/h5-13,28H,3-4,14H2,1-2H3,(H,22,29)/b21-13+

Standard InChI Key:  JHMFIERDMIHQNW-FYJGNVAPSA-N

Alternative Forms

1. Parent:

   

   ALA4440972

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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: 393.45

Molecular Weight (Monoisotopic): 393.1913

AlogP: 2.04

#Rotatable Bonds: 8

Polar Surface Area: 108.53

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.92

CX Basic pKa: 4.16

CX LogP: 3.87

CX LogD: 3.86

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -2.28

References

1.  (2016)  Small molecules inhibiting oncoprotein Myc, 

Source

Source(1):

• Patent Bioactivity Data