ID: ALA4513333
Chembl Id: CHEMBL4513333
Cas Number: 503177-84-2
PubChem CID: 20596490
Max Phase: Preclinical
Molecular Formula: C6H12N2O2
Molecular Weight: 144.17
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COC(=O)C1CCCNN1
Standard InChI: InChI=1S/C6H12N2O2/c1-10-6(9)5-3-2-4-7-8-5/h5,7-8H,2-4H2,1H3
Standard InChI Key: GAUFSAOOPHWSRO-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: 144.17 | Molecular Weight (Monoisotopic): 144.0899 | AlogP: -0.58 | #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: 5.10 | CX LogP: -0.34 | CX LogD: -0.35 |
| Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.48 | Np Likeness Score: 0.68 |
| 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] |
Source(1):
