| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4566917
Max Phase: Preclinical
Molecular Formula: C21H19F2N3O4
Molecular Weight: 415.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4c(F)cccc4F)C3=O)ccc2N1
Standard InChI: InChI=1S/C21H19F2N3O4/c22-15-2-1-3-16(23)14(15)11-24-19(28)21(30)8-9-26(20(21)29)13-5-6-17-12(10-13)4-7-18(27)25-17/h1-3,5-6,10,30H,4,7-9,11H2,(H,24,28)(H,25,27)/t21-/m0/s1
Standard InChI Key: MRAITFMPEIETKJ-NRFANRHFSA-N
Associated Targets(Human)
Methionine aminopeptidase 2 1512 Activities
Methionine aminopeptidase 1 614 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 415.40 | Molecular Weight (Monoisotopic): 415.1344 | AlogP: 1.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.76 | CX Basic pKa: | CX LogP: 1.19 | CX LogD: 1.19 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -0.91 |
References
| 1. Heinrich T, Seenisamy J, Becker F, Blume B, Bomke J, Dietz M, Eckert U, Friese-Hamim M, Gunera J, Hansen K, Leuthner B, Musil D, Pfalzgraf J, Rohdich F, Siegl C, Spuck D, Wegener A, Zenke FT.. (2019) Identification of Methionine Aminopeptidase-2 (MetAP-2) Inhibitor M8891: A Clinical Compound for the Treatment of Cancer., 62 (24): [PMID:31725285] [10.1021/acs.jmedchem.9b01070] |
Source
Source(1):