5,7-Bis(p-methylphenyl)-4,4-dimethyl-4,5,6,7-tetrahydropyridino[3,4-d]-1,2,3-thiadiazoles

ID: ALA2259933

Chembl Id: CHEMBL2259933

PubChem CID: 24816387

Max Phase: Preclinical

Molecular Formula: C21H23N3S

Molecular Weight: 349.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2NC(c3ccc(C)cc3)C(C)(C)c3nnsc32)cc1

Standard InChI:  InChI=1S/C21H23N3S/c1-13-5-9-15(10-6-13)17-18-20(23-24-25-18)21(3,4)19(22-17)16-11-7-14(2)8-12-16/h5-12,17,19,22H,1-4H3

Standard InChI Key:  XDJIYQAXBWUUGY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2259933

   7,7-dimethyl-4,6-bis(4-methylphenyl)-5,6-dihydro-4H-thiadiazolo[5,4-c]pyridine

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: 349.50

Molecular Weight (Monoisotopic): 349.1613

AlogP: 4.87

#Rotatable Bonds: 2

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.54

CX LogP: 6.02

CX LogD: 5.96

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -0.34

References

1. Gopalakrishnan M, Thanusu J, Kanagarajan V.  (2007)  Synthesis and biological evaluation of 5,7-diaryl-4,4-dimethyl-4,5,6,7-tetrahydropyridino[3,4-d]-1,2,3-thiadiazoles,  16  (7): [10.1007/s00044-007-9051-6]

Source

Source(1):

• Scientific Literature