ID: ALA4441814
Chembl Id: CHEMBL4441814
PubChem CID: 155515446
Max Phase: Preclinical
Molecular Formula: C7H14N2O2
Molecular Weight: 158.20
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COC(=O)C1CCCCNN1
Standard InChI: InChI=1S/C7H14N2O2/c1-11-7(10)6-4-2-3-5-8-9-6/h6,8-9H,2-5H2,1H3
Standard InChI Key: LFZOXTJQDHBJSX-UHFFFAOYSA-N
| 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: 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: 158.20 | Molecular Weight (Monoisotopic): 158.1055 | AlogP: -0.19 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.41 | CX LogP: 0.10 | CX LogD: 0.10 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.52 | Np Likeness Score: 0.61 |
| 1. Khatra H, Kundu J, Khan PP, Duttagupta I, Pattanayak S, Sinha S.. (2016) Piperazic acid derivatives inhibit Gli1 in Hedgehog signaling pathway., 26 (18): [PMID:27528433] [10.1016/j.bmcl.2016.08.008] |
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