ID: ALA4802127
Chembl Id: CHEMBL4802127
Cas Number: 548763-35-5
PubChem CID: 43112145
Product Number: M387149
Max Phase: Preclinical
Molecular Formula: C10H16IN3O
Molecular Weight: 194.26
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[n+]1ccn(C(=O)N2CCCCC2)c1.[I-]
Standard InChI: InChI=1S/C10H16N3O.HI/c1-11-7-8-13(9-11)10(14)12-5-3-2-4-6-12;/h7-9H,2-6H2,1H3;1H/q+1;/p-1
Standard InChI Key: DYUXQBJBOJUEQQ-UHFFFAOYSA-M
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 194.26 | Molecular Weight (Monoisotopic): 194.1288 | AlogP: 0.77 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 29.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -3.41 | CX LogD: -3.41 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.56 | Np Likeness Score: -0.30 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
