3-hydroxy-N'-(1-(3-nitrobenzyl)-2-oxoindolin-3-ylidene)-2-naphthohydrazide

ID: ALA1668294

PubChem CID: 1049729

Max Phase: Preclinical

Molecular Formula: C26H18N4O5

Molecular Weight: 466.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C1\C(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccccc21)c1cc2ccccc2cc1O

Standard InChI:  InChI=1S/C26H18N4O5/c31-23-14-18-8-2-1-7-17(18)13-21(23)25(32)28-27-24-20-10-3-4-11-22(20)29(26(24)33)15-16-6-5-9-19(12-16)30(34)35/h1-14,31H,15H2,(H,28,32)/b27-24-

Standard InChI Key:  SDSZXOTXZSTSSE-PNHLSOANSA-N

Molfile:  

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M  CHG  2   8   1  10  -1
M  END

Alternative Forms

1. Parent:

   

   ALA1668294

   3-hydroxy-N''-(1-(3-nitrobenzyl)-2-oxoindolin-3-ylidene)-2-naphthohydrazide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 466.45

Molecular Weight (Monoisotopic): 466.1277

AlogP: 4.13

#Rotatable Bonds: 5

Polar Surface Area: 125.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.80

CX Basic pKa: ┄

CX LogP: 5.09

CX LogD: 4.95

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -1.44

References

1. Chu Y, Chen X, Yang Y, Tang Y..  (2011)  Identification of small molecular inhibitors for Ero1p by structure-based virtual screening.,  21  (4): [PMID:21269829] [10.1016/j.bmcl.2010.12.129]

Source

Source(1):

• Scientific Literature