ID: ALA4435840
Chembl Id: CHEMBL4435840
PubChem CID: 68911124
Max Phase: Preclinical
Molecular Formula: C5H11N3O
Molecular Weight: 129.16
Molecule Type: Unknown
Associated Items:
Canonical SMILES: NC(=O)C1CCCNN1
Standard InChI: InChI=1S/C5H11N3O/c6-5(9)4-2-1-3-7-8-4/h4,7-8H,1-3H2,(H2,6,9)
Standard InChI Key: LJMLUTUFULEHTO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 129.16 | Molecular Weight (Monoisotopic): 129.0902 | AlogP: -1.27 | #Rotatable Bonds: 1 |
| Polar Surface Area: 67.15 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.45 | CX LogP: -1.30 | CX LogD: -1.30 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.41 | Np Likeness Score: 0.34 |
| 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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