ID: ALA4554017
Chembl Id: CHEMBL4554017
PubChem CID: 102489660
Max Phase: Preclinical
Molecular Formula: C6H12N2O2
Molecular Weight: 144.17
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)C1CCCCNN1
Standard InChI: InChI=1S/C6H12N2O2/c9-6(10)5-3-1-2-4-7-8-5/h5,7-8H,1-4H2,(H,9,10)
Standard InChI Key: XOSDJQGQSZZSMR-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: -0.28 | #Rotatable Bonds: 1 |
| Polar Surface Area: 61.36 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.19 | CX Basic pKa: 6.10 | CX LogP: -1.72 | CX LogD: -2.86 |
| Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.47 | Np Likeness Score: 0.76 |
| 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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