SID17512080

ID: ALA1988457

Chembl Id: CHEMBL1988457

PubChem CID: 9660591

Max Phase: Preclinical

Molecular Formula: C24H18N4O5

Molecular Weight: 442.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N/NC(=O)c2ccc3ccccc3c2)ccc1Oc1ccc([N+](=O)[O-])cn1

Standard InChI:  InChI=1S/C24H18N4O5/c1-32-22-12-16(6-10-21(22)33-23-11-9-20(15-25-23)28(30)31)14-26-27-24(29)19-8-7-17-4-2-3-5-18(17)13-19/h2-15H,1H3,(H,27,29)/b26-14+

Standard InChI Key:  YXLUSRLFRMLITL-VULFUBBASA-N

Alternative Forms

1. Parent:

   

   ALA1988457

   N'-[(E)-{3-methoxy-4-[(5-nitropyridin-2-yl)oxy]phenyl}methylidene]naphthalene-2-carbohydrazide

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: 442.43

Molecular Weight (Monoisotopic): 442.1277

AlogP: 4.71

#Rotatable Bonds: 7

Polar Surface Area: 115.95

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.67

CX Basic pKa: 1.17

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: -1.64

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays