ID: ALA3647424
Chembl Id: CHEMBL3647424
PubChem CID: 53259809
Max Phase: Preclinical
Molecular Formula: C12H17N3O3
Molecular Weight: 251.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)CNC(=O)NCc1ccc(N)cc1
Standard InChI: InChI=1S/C12H17N3O3/c1-2-18-11(16)8-15-12(17)14-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H2,14,15,17)
Standard InChI Key: UCMPTJMHPJQEED-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 251.29 | Molecular Weight (Monoisotopic): 251.1270 | AlogP: 0.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.30 | CX LogP: -0.04 | CX LogD: -0.04 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.53 | Np Likeness Score: -1.26 |
| 1. (2014) Inhibitors of cyclophilins and uses thereof, |
| 2. Shore ER, Awais M, Kershaw NM, Gibson RR, Pandalaneni S, Latawiec D, Wen L, Javed MA, Criddle DN, Berry N, O'Neill PM, Lian LY, Sutton R.. (2016) Small Molecule Inhibitors of Cyclophilin D To Protect Mitochondrial Function as a Potential Treatment for Acute Pancreatitis., 59 (6): [PMID:26950392] [10.1021/acs.jmedchem.5b01801] |
| 3. Egbert M, Whitty A, Keserű GM, Vajda S.. (2019) Why Some Targets Benefit from beyond Rule of Five Drugs., 62 (22): [PMID:31188592] [10.1021/acs.jmedchem.8b01732] |
| 4. Bancet A,Raingeval C,Lomberget T,Le Borgne M,Guichou JF,Krimm I. (2020) Fragment Linking Strategies for Structure-Based Drug Design., 63 (20.0): [PMID:32539387] [10.1021/acs.jmedchem.0c00242] |
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