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ID: ALA4464946
Max Phase: Preclinical
Molecular Formula: C20H17F2N3O3
Molecular Weight: 385.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1cc(F)cc(F)c1)[C@@]1(O)CCN(c2ccc3[nH]ccc3c2)C1=O
Standard InChI: InChI=1S/C20H17F2N3O3/c21-14-7-12(8-15(22)10-14)11-24-18(26)20(28)4-6-25(19(20)27)16-1-2-17-13(9-16)3-5-23-17/h1-3,5,7-10,23,28H,4,6,11H2,(H,24,26)/t20-/m0/s1
Standard InChI Key: WVGGJQVCOTYFPV-FQEVSTJZSA-N
Associated Targets(Human)
METAP2 Tchem Methionine aminopeptidase 2 (1512 Activities)
METAP1 Tchem Methionine aminopeptidase 1 (614 Activities)
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U-87 MG (3946 Activities)
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CAKI-1 (44928 Activities)
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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: 385.37 | Molecular Weight (Monoisotopic): 385.1238 | AlogP: 2.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.76 | CX Basic pKa: | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -0.92 |
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):