5,7-Dimethylpyrazolo[3',4':4,5]thiazolo-[2,3-c]-1,2,4-triazole

ID: ALA2269098

Chembl Id: CHEMBL2269098

PubChem CID: 15836914

Max Phase: Preclinical

Molecular Formula: C7H7N5S

Molecular Weight: 193.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(C)c2c1sc1nncn12

Standard InChI:  InChI=1S/C7H7N5S/c1-4-5-6(11(2)10-4)12-3-8-9-7(12)13-5/h3H,1-2H3

Standard InChI Key:  GXHXWYPFYXTSRC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2269098

   3,5-Dimethyl-7-thia-1,3,4,9,10-pentazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene

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: 193.24

Molecular Weight (Monoisotopic): 193.0422

AlogP: 0.99

#Rotatable Bonds: ┄

Polar Surface Area: 48.01

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.27

CX LogP: -0.20

CX LogD: -0.20

Aromatic Rings: 3

Heavy Atoms: 13

QED Weighted: 0.53

Np Likeness Score: -2.47

References

1. Mares D, Romagnoli C, Andreotti E, Andreotti E, Manfrini M, Vicentini CB..  (2004)  Synthesis and antifungal action of new tricyclazole analogues.,  52  (7): [PMID:15053543] [10.1021/jf030695y]

Source

Source(1):

• Scientific Literature