SID17409043

ID: ALA1706577

Chembl Id: CHEMBL1706577

PubChem CID: 6874905

Max Phase: Preclinical

Molecular Formula: C21H14FN3O2

Molecular Weight: 359.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12

Standard InChI:  InChI=1S/C21H14FN3O2/c22-15-6-3-5-14(11-15)13-23-25-21(26)17-12-19(20-9-4-10-27-20)24-18-8-2-1-7-16(17)18/h1-13H,(H,25,26)/b23-13+

Standard InChI Key:  NCWJNVZGQDGGJK-YDZHTSKRSA-N

Alternative Forms

1. Parent:

   

   ALA1706577

   N'-(3-fluorobenzylidene)-2-(2-furyl)-4-quinolinecarbohydrazide

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: 359.36

Molecular Weight (Monoisotopic): 359.1070

AlogP: 4.40

#Rotatable Bonds: 4

Polar Surface Area: 67.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.90

CX Basic pKa: 1.26

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: -2.18

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays