ID: ALA304873

Max Phase: Preclinical

Molecular Formula: C9H13N3S

Molecular Weight: 195.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nsc(C2=CCCN(C)C2)n1

Standard InChI:  InChI=1S/C9H13N3S/c1-7-10-9(13-11-7)8-4-3-5-12(2)6-8/h4H,3,5-6H2,1-2H3

Standard InChI Key:  CMKCEMCPMOKOOH-UHFFFAOYSA-N

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

Properties

Molecular Weight: 195.29

Molecular Weight (Monoisotopic): 195.0830

AlogP: 1.57

#Rotatable Bonds: 1

Polar Surface Area: 29.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.27

CX LogP: 1.61

CX LogD: 1.36

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.68

Np Likeness Score: -0.75

References

1. MacLeod AM, Baker R, Freedman SB, Patel S, Merchant KJ, Roe M, Saunders J..  (1990)  Synthesis and muscarinic activities of 1,2,4-thiadiazoles.,  33  (7): [PMID:2362286] [10.1021/jm00169a041]

2. Suzuki J, Okamura D, Gushikawa T, Hirai K, Ando T.  (2011)  Synthesis and insecticidal activity of 1,2,4-oxadiazole and 1,2,4-thiadiazole derivatives,  36  (3): [10.1584/jpestics.G11-28]

Source

Source(1):

• Scientific Literature