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3-(phenylimino)tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazine-1(3H)-thione
ID: ALA2268937
PubChem CID: 76334027
Max Phase: Preclinical
Molecular Formula: C12H13N3S2
Molecular Weight: 263.39
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: S=c1s/c(=N\c2ccccc2)n2n1CCCC2
Standard InChI: InChI=1S/C12H13N3S2/c16-12-15-9-5-4-8-14(15)11(17-12)13-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2/b13-11-
Standard InChI Key: KDFTYXGFQYBZTR-QBFSEMIESA-N
Molfile:
RDKit 2D
17 19 0 0 0 0 0 0 0 0999 V2000
2.1008 -4.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1008 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8060 -5.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8060 -3.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5113 -4.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5113 -4.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2894 -5.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7705 -4.4538 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2895 -3.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5420 -3.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5419 -5.8930 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3414 -2.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8882 -3.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6869 -3.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9401 -2.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3886 -1.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5919 -2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 4 1 0
2 3 1 0
3 6 1 0
5 4 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 5 1 0
9 10 2 0
7 11 2 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
M END
Associated Targets(non-human)
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 263.39 | Molecular Weight (Monoisotopic): 263.0551 | AlogP: 3.11 | #Rotatable Bonds: 1 |
Polar Surface Area: 22.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 5.71 | CX LogP: 3.71 | CX LogD: 3.70 |
Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.72 | Np Likeness Score: -1.22 |
References
1. IHARA T, IIDA T, TAKASUKA S, KOHNO H, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K. (1995) Peroxidizing Phytotoxic Activity of 1, 3, 4-Thiadiazolidine-2-thiones and 1, 2, 4-Triazolidine-3, 5-dithiones, 20 (1): [10.1584/jpestics.20.41] |