ID: ALA4797825
Chembl Id: CHEMBL4797825
PubChem CID: 72052087
Max Phase: Preclinical
Molecular Formula: C14H25N3O2
Molecular Weight: 267.37
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCC=C(C)C(=O)NC1CCN(CC(=O)NC)CC1
Standard InChI: InChI=1S/C14H25N3O2/c1-4-5-11(2)14(19)16-12-6-8-17(9-7-12)10-13(18)15-3/h5,12H,4,6-10H2,1-3H3,(H,15,18)(H,16,19)
Standard InChI Key: CSDZSRFWMFRFBN-UHFFFAOYSA-N
| 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: 267.37 | Molecular Weight (Monoisotopic): 267.1947 | AlogP: 0.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.20 | CX LogP: 0.10 | CX LogD: -0.12 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.72 | Np Likeness Score: -1.09 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
