(Z)-N'-((3-bromo-6-oxocyclohexa-2,4-dienylidene)methyl)-3-hydroxy-2-naphthohydrazide

ID: ALA4474230

Chembl Id: CHEMBL4474230

Max Phase: Preclinical

Molecular Formula: C18H13BrN2O3

Molecular Weight: 385.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1C=CC(Br)=C/C1=C/NNC(=O)c1cc2ccccc2cc1O

Standard InChI:  InChI=1S/C18H13BrN2O3/c19-14-5-6-16(22)13(7-14)10-20-21-18(24)15-8-11-3-1-2-4-12(11)9-17(15)23/h1-10,20,23H,(H,21,24)/b13-10-

Standard InChI Key:  BNTVTEDLBOBUSF-RAXLEYEMSA-N

Alternative Forms

1. Parent:

   

   ALA4474230

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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: 385.22

Molecular Weight (Monoisotopic): 384.0110

AlogP: 3.08

#Rotatable Bonds: 3

Polar Surface Area: 78.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.88

CX Basic pKa: ┄

CX LogP: 3.46

CX LogD: 3.34

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: -0.36

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data