| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4566670
Max Phase: Preclinical
Molecular Formula: C17H18N2O3S
Molecular Weight: 330.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCCc1cccs1)[C@@]1(O)CCN(c2ccccc2)C1=O
Standard InChI: InChI=1S/C17H18N2O3S/c20-15(18-10-8-14-7-4-12-23-14)17(22)9-11-19(16(17)21)13-5-2-1-3-6-13/h1-7,12,22H,8-11H2,(H,18,20)/t17-/m0/s1
Standard InChI Key: FZATYXICMFSLHR-KRWDZBQOSA-N
Associated Targets(Human)
Methionine aminopeptidase 2 1512 Activities
HUVEC 11049 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 330.41 | Molecular Weight (Monoisotopic): 330.1038 | AlogP: 1.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.77 | CX Basic pKa: | CX LogP: 1.56 | CX LogD: 1.56 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -1.24 |
References
| 1. Heinrich T, Seenisamy J, Blume B, Bomke J, Calderini M, Eckert U, Friese-Hamim M, Kohl R, Lehmann M, Leuthner B, Musil D, Rohdich F, Zenke FT.. (2019) Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors., 62 (10): [PMID:30939017] [10.1021/acs.jmedchem.9b00041] |
Source
Source(1):