SID24779448

ID: ALA1599401

Chembl Id: CHEMBL1599401

Cas Number: 851987-28-5

PubChem CID: 7105669

Max Phase: Preclinical

Molecular Formula: C19H15N3O3S

Molecular Weight: 365.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c2nc(NNC(=O)c3cc(=O)c4ccccc4o3)sc2c1

Standard InChI:  InChI=1S/C19H15N3O3S/c1-10-7-11(2)17-16(8-10)26-19(20-17)22-21-18(24)15-9-13(23)12-5-3-4-6-14(12)25-15/h3-9H,1-2H3,(H,20,22)(H,21,24)

Standard InChI Key:  ZLJGCTZTGNZTKK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1599401

   N'-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-oxochromene-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: 365.41

Molecular Weight (Monoisotopic): 365.0834

AlogP: 3.78

#Rotatable Bonds: 3

Polar Surface Area: 84.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.73

CX Basic pKa: 3.21

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -1.70

References

1. PubChem BioAssay data set, 

2. Krajnak K, Dahl R..  (2018)  Small molecule SUMOylation activators are novel neuroprotective agents.,  28  (3): [PMID:29269215] [10.1016/j.bmcl.2017.12.028]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays