ID: ALA3248392
Chembl Id: CHEMBL3248392
PubChem CID: 90673270
Max Phase: Preclinical
Molecular Formula: C9H18ClN5S
Molecular Weight: 227.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=N)NCCSCc1nc[nH]c1C.Cl
Standard InChI: InChI=1S/C9H17N5S.ClH/c1-7-8(14-6-13-7)5-15-4-3-12-9(10)11-2;/h6H,3-5H2,1-2H3,(H,13,14)(H3,10,11,12);1H
Standard InChI Key: ODQHSUJLYYKPQU-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: 227.34 | Molecular Weight (Monoisotopic): 227.1205 | AlogP: 0.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.59 | Molecular Species: BASE | HBA: 3 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.42 | CX Basic pKa: 12.27 | CX LogP: -0.52 | CX LogD: -2.82 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.34 | Np Likeness Score: -0.61 |
| 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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