ID: ALA4277825
Cas Number: 292-45-5
PubChem CID: 520423
Max Phase: Preclinical
Molecular Formula: C3H6S4
Molecular Weight: 170.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C1SCSSCS1
Standard InChI: InChI=1S/C3H6S4/c1-4-2-6-7-3-5-1/h1-3H2
Standard InChI Key: LCABDMYFXTZXMI-UHFFFAOYSA-N
Molfile:
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
3.5849 -16.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3266 -15.9579 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0651 -16.3206 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3940 -17.1017 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2417 -17.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8980 -17.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7203 -17.7566 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
1 4 1 0
3 5 1 0
4 6 1 0
5 7 1 0
6 7 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 170.35 | Molecular Weight (Monoisotopic): 169.9352 | AlogP: 2.72 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 0.00 | Molecular Species: ┄ | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.06 | CX LogD: 2.06 |
| Aromatic Rings: ┄ | Heavy Atoms: 7 | QED Weighted: 0.51 | Np Likeness Score: 0.07 |
| 1. Davison EK, Sperry J.. (2017) Natural Products with Heteroatom-Rich Ring Systems., 80 (11): [PMID:29135244] [10.1021/acs.jnatprod.7b00575] |
Source(1):