| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4572028
Max Phase: Preclinical
Molecular Formula: C19H15Cl2FN4O3
Molecular Weight: 437.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2cnc3[nH]cc(Cl)c3c2)C1=O
Standard InChI: InChI=1S/C19H15Cl2FN4O3/c20-11-3-10(4-12(22)5-11)7-25-17(27)19(29)1-2-26(18(19)28)13-6-14-15(21)9-24-16(14)23-8-13/h3-6,8-9,29H,1-2,7H2,(H,23,24)(H,25,27)/t19-/m0/s1
Standard InChI Key: NTOUCDCJPJVSSW-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: 437.26 | Molecular Weight (Monoisotopic): 436.0505 | AlogP: 2.79 | #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: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.03 |
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):