SID26729603

ID: ALA2004928

Chembl Id: CHEMBL2004928

PubChem CID: 9583986

Max Phase: Preclinical

Molecular Formula: C22H15N5O4

Molecular Weight: 413.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1c(C(=O)N/N=C/c2cccnc2)oc2nc(-c3ccco3)cc(-c3ccco3)c12

Standard InChI:  InChI=1S/C22H15N5O4/c23-19-18-14(16-5-2-8-29-16)10-15(17-6-3-9-30-17)26-22(18)31-20(19)21(28)27-25-12-13-4-1-7-24-11-13/h1-12H,23H2,(H,27,28)/b25-12+

Standard InChI Key:  WJLCXHLJYYHQBC-BRJLIKDPSA-N

Alternative Forms

1. Parent:

   

   ALA2004928

   3-amino-4,6-di(2-furyl)-N'-(3-pyridinylmethylene)furo[2,3-b]pyridine-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: 413.39

Molecular Weight (Monoisotopic): 413.1124

AlogP: 4.09

#Rotatable Bonds: 5

Polar Surface Area: 132.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.62

CX Basic pKa: 4.38

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.33

Np Likeness Score: -1.51

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays