ID: ALA147889
Chembl Id: CHEMBL147889
Cas Number: 38603-64-4
PubChem CID: 12788985
Max Phase: Preclinical
Molecular Formula: C9H16N4OS
Molecular Weight: 228.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=O)NCCSCc1[nH]cnc1C
Standard InChI: InChI=1S/C9H16N4OS/c1-7-8(13-6-12-7)5-15-4-3-11-9(14)10-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,14)
Standard InChI Key: FNNGFNABSUBQOZ-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: 228.32 | Molecular Weight (Monoisotopic): 228.1045 | AlogP: 0.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.53 | CX LogP: -0.73 | CX LogD: -0.78 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.66 | Np Likeness Score: -1.82 |
| 1. Young RC, Durant GJ, Emmett JC, Ganellin CR, Graham MJ, Mitchell RC, Prain HD, Roantree ML.. (1986) Dipole moment in relation to H2 receptor histamine antagonist activity for cimetidine analogues., 29 (1): [PMID:3941412] [10.1021/jm00151a007] |
| 2. 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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