SID17410781

ID: ALA1401938

Chembl Id: CHEMBL1401938

PubChem CID: 5770206

Max Phase: Preclinical

Molecular Formula: C19H15FN6O2S

Molecular Weight: 410.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)NNC(=O)CSc2n[nH]c3c4cc(F)ccc4nc-3n2)cc1

Standard InChI:  InChI=1S/C19H15FN6O2S/c1-10-2-4-11(5-3-10)18(28)25-23-15(27)9-29-19-22-17-16(24-26-19)13-8-12(20)6-7-14(13)21-17/h2-8,24H,9H2,1H3,(H,23,27)(H,25,28)

Standard InChI Key:  PZBSYXBAKYNKRT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1401938

   4-Methyl-benzoic acid N'-[2-(6-fluoro-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetyl]-hydrazide

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: 410.43

Molecular Weight (Monoisotopic): 410.0961

AlogP: 2.46

#Rotatable Bonds: 4

Polar Surface Area: 112.66

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.90

CX Basic pKa: 7.47

CX LogP: 3.05

CX LogD: 2.71

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.35

Np Likeness Score: -2.15

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays