ID: ALA28708
Chembl Id: CHEMBL28708
PubChem CID: 44278415
Max Phase: Preclinical
Molecular Formula: C19H29N3O4
Molecular Weight: 363.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(CC(=O)[C@@H](N)CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C19H29N3O4/c1-13(11-17(23)15(21)9-5-6-10-20)18(24)22-16(19(25)26)12-14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12,20-21H2,1H3,(H,22,24)(H,25,26)/t13?,15-,16?/m0/s1
Standard InChI Key: NIMLXPSSVMNDFV-SIWZUTFBSA-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: 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: 363.46 | Molecular Weight (Monoisotopic): 363.2158 | AlogP: 0.85 | #Rotatable Bonds: 12 |
| Polar Surface Area: 135.51 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.57 | CX Basic pKa: 10.01 | CX LogP: -1.22 | CX LogD: -1.72 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: 0.57 |
| 1. Harbeson SL, Rich DH.. (1989) Inhibition of aminopeptidases by peptides containing ketomethylene and hydroxyethylene amide bond replacements., 32 (6): [PMID:2566685] [10.1021/jm00126a039] |
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