SID49829334

ID: ALA1342622

Chembl Id: CHEMBL1342622

PubChem CID: 5897296

Max Phase: Preclinical

Molecular Formula: C21H15N5O3S

Molecular Weight: 417.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NN=Cc1sc(=O)[n-]c1-[n+]1ccc(-c2ccncc2)cc1)c1ccccc1O

Standard InChI:  InChI=1S/C21H14N5O3S/c27-17-4-2-1-3-16(17)20(28)25-23-13-18-19(24-21(29)30-18)26-11-7-15(8-12-26)14-5-9-22-10-6-14/h1-13H,(H,27,28)/q-1/p+1

Standard InChI Key:  ZNJOQZKBNQBJLS-UHFFFAOYSA-O

Alternative Forms

1. Parent:

   

   ALA1342622

   CID 5897296

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: 417.45

Molecular Weight (Monoisotopic): 417.0896

AlogP: 1.87

#Rotatable Bonds: 5

Polar Surface Area: 109.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.19

CX Basic pKa: 5.00

CX LogP: -1.10

CX LogD: -1.51

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.29

Np Likeness Score: -0.93

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays