ID: ALA3248395
Chembl Id: CHEMBL3248395
PubChem CID: 54183770
Max Phase: Preclinical
Molecular Formula: C9H14N6S
Molecular Weight: 238.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN/C(=N\C#N)NCCSCc1c[nH]cn1
Standard InChI: InChI=1S/C9H14N6S/c1-11-9(14-6-10)13-2-3-16-5-8-4-12-7-15-8/h4,7H,2-3,5H2,1H3,(H,12,15)(H2,11,13,14)
Standard InChI Key: PDRYZBRJTTWOME-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: 238.32 | Molecular Weight (Monoisotopic): 238.1001 | AlogP: 0.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.97 | CX Basic pKa: 6.36 | CX LogP: -0.31 | CX LogD: -0.34 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.30 | Np Likeness Score: -1.54 |
| 1. Durant GJ, Emmett JC, Ganellin CR, Miles PD, Parsons ME, Prain HD, White GR.. (1977) Cyanoguanidine-thiourea equivalence in the development of the histamine H2-receptor antagonist, cimetidine., 20 (7): [PMID:17751] [10.1021/jm00217a007] |
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