ID: ALA3248393
Chembl Id: CHEMBL3248393
PubChem CID: 90673271
Max Phase: Preclinical
Molecular Formula: C10H19ClN6OS
Molecular Weight: 270.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN/C(=N\C(N)=O)NCCSCc1nc[nH]c1C.Cl
Standard InChI: InChI=1S/C10H18N6OS.ClH/c1-7-8(15-6-14-7)5-18-4-3-13-10(12-2)16-9(11)17;/h6H,3-5H2,1-2H3,(H,14,15)(H4,11,12,13,16,17);1H
Standard InChI Key: BPIWACKEWAVKDH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 270.36 | Molecular Weight (Monoisotopic): 270.1263 | AlogP: 0.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.19 | Molecular Species: BASE | HBA: 3 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.15 | CX Basic pKa: 9.67 | CX LogP: -1.11 | CX LogD: -2.97 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.35 | 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] |
Source(1):
