| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4591797
Max Phase: Preclinical
Molecular Formula: C19H15ClF2N4O3
Molecular Weight: 420.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1cc(F)cc(F)c1)[C@@]1(O)CCN(c2cnc3[nH]cc(Cl)c3c2)C1=O
Standard InChI: InChI=1S/C19H15ClF2N4O3/c20-15-9-24-16-14(15)6-13(8-23-16)26-2-1-19(29,18(26)28)17(27)25-7-10-3-11(21)5-12(22)4-10/h3-6,8-9,29H,1-2,7H2,(H,23,24)(H,25,27)/t19-/m0/s1
Standard InChI Key: RHDRMVDHQCJZDS-IBGZPJMESA-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: 420.80 | Molecular Weight (Monoisotopic): 420.0801 | AlogP: 2.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.75 | CX Basic pKa: 1.74 | CX LogP: 1.50 | CX LogD: 1.50 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -0.89 |
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):