ID: ALA3251692
Chembl Id: CHEMBL3251692
PubChem CID: 90675069
Max Phase: Preclinical
Molecular Formula: C15H25ClN2O2
Molecular Weight: 264.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CCNC(=O)[C@@H](O)[C@H](N)Cc1ccccc1.Cl
Standard InChI: InChI=1S/C15H24N2O2.ClH/c1-11(2)8-9-17-15(19)14(18)13(16)10-12-6-4-3-5-7-12;/h3-7,11,13-14,18H,8-10,16H2,1-2H3,(H,17,19);1H/t13-,14+;/m1./s1
Standard InChI Key: YCDHTKFOCMJBRO-DFQHDRSWSA-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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 264.37 | Molecular Weight (Monoisotopic): 264.1838 | AlogP: 1.08 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.59 | CX Basic pKa: 8.35 | CX LogP: 1.47 | CX LogD: 0.48 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: 0.04 |
| 1. Nishizawa R, Saino T, Takita T, Suda H, Aoyagi T.. (1977) Synthesis and structure-activity relationships of bestatin analogues, inhibitors of aminopeptidase B., 20 (4): [PMID:850237] [10.1021/jm00214a010] |
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