ID: ALA4802126
Chembl Id: CHEMBL4802126
Cas Number: 433302-49-9
PubChem CID: 42956621
Product Number: M385855
Max Phase: Preclinical
Molecular Formula: C9H14IN3O
Molecular Weight: 180.23
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[n+]1ccn(C(=O)N2CCCC2)c1.[I-]
Standard InChI: InChI=1S/C9H14N3O.HI/c1-10-6-7-12(8-10)9(13)11-4-2-3-5-11;/h6-8H,2-5H2,1H3;1H/q+1;/p-1
Standard InChI Key: FNYAIQDLIIMWCJ-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: 180.23 | Molecular Weight (Monoisotopic): 180.1131 | AlogP: 0.38 | #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: -3.85 | CX LogD: -3.85 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.53 | Np Likeness Score: -0.30 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
