ID: ALA3249533
Chembl Id: CHEMBL3249533
PubChem CID: 12545816
Max Phase: Preclinical
Molecular Formula: C14H7N5S2
Molecular Weight: 309.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: S=C=Nc1ccnc(-c2nc3cc(N=C=S)ccc3[nH]2)c1
Standard InChI: InChI=1S/C14H7N5S2/c20-7-16-9-1-2-11-12(5-9)19-14(18-11)13-6-10(17-8-21)3-4-15-13/h1-6H,(H,18,19)
Standard InChI Key: GFFBSXFCXZAHKE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| 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: 309.38 | Molecular Weight (Monoisotopic): 309.0143 | AlogP: 4.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.19 | CX Basic pKa: 1.78 | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: -1.05 |
| 1. Haugwitz RD, Maurer BV, Jacobs GA, Narayanan VL, Cruthers L, Szanto J.. (1979) Antiparasitic agents. 3. Synthesis and anthelmintic activities of novel 2-pyridinyl-5-isothiocyanatobenzimidazoles., 22 (9): [PMID:490558] [10.1021/jm00195a021] |
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