ID: ALA3248396
Chembl Id: CHEMBL3248396
Cas Number: 51264-00-7
PubChem CID: 3084972
Max Phase: Preclinical
Molecular Formula: C10H18N4S
Molecular Weight: 226.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=S)NCCCCc1nc[nH]c1C
Standard InChI: InChI=1S/C10H18N4S/c1-8-9(14-7-13-8)5-3-4-6-12-10(15)11-2/h7H,3-6H2,1-2H3,(H,13,14)(H2,11,12,15)
Standard InChI Key: UKUMBWIAJWVEDN-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 226.35 | Molecular Weight (Monoisotopic): 226.1252 | AlogP: 1.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.74 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.22 | CX LogP: 0.83 | CX LogD: 0.63 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.52 | Np Likeness Score: -1.22 |
| 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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