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ID: ALA5207593
Max Phase: Preclinical
Molecular Formula: C25H22F2N6O
Molecular Weight: 460.49
Associated Items:
Representations
Canonical SMILES: CCNc1ccc2nn(-c3ccc4nc(C)n(C)c4c3)c(=O)c(-c3ccc(C(F)F)cc3)c2n1
Standard InChI: InChI=1S/C25H22F2N6O/c1-4-28-21-12-11-19-23(30-21)22(15-5-7-16(8-6-15)24(26)27)25(34)33(31-19)17-9-10-18-20(13-17)32(3)14(2)29-18/h5-13,24H,4H2,1-3H3,(H,28,30)
Standard InChI Key: RCFPQFGPFWWUPQ-UHFFFAOYSA-N
Associated Targets(Human)
S-adenosylmethionine synthase isoform type-2 713 Activities
HCT-116 91556 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 460.49 | Molecular Weight (Monoisotopic): 460.1823 | AlogP: 5.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.63 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.73 | CX LogP: 3.32 | CX LogD: 1.99 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.40 | Np Likeness Score: -1.30 |
References
| 1. Li C, Gui G, Zhang L, Qin A, Zhou C, Zha X.. (2022) Overview of Methionine Adenosyltransferase 2A (MAT2A) as an Anticancer Target: Structure, Function, and Inhibitors., 65 (14.0): [PMID:35796517] [10.1021/acs.jmedchem.2c00395] |
Source
Source(1):