| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4543281
Max Phase: Preclinical
Molecular Formula: C19H20ClF3N4O2S
Molecular Weight: 460.91
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
Standard InChI: InChI=1S/C19H20ClF3N4O2S/c1-28-13-3-4-16(29-2)15(10-13)25-18(30)27-7-5-26(6-8-27)17-14(20)9-12(11-24-17)19(21,22)23/h3-4,9-11H,5-8H2,1-2H3,(H,25,30)
Standard InChI Key: GZOZWAHHFYVPFO-UHFFFAOYSA-N
Associated Targets(Human)
SHMT2 Tchem Serine hydroxymethyltransferase, mitochondrial (242 Activities)
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: 460.91 | Molecular Weight (Monoisotopic): 460.0948 | AlogP: 4.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.52 | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -1.95 |
References
| 1. (2016) Compositions and methods relating to inhibiting serine hyrdoxymethyltransferase 2 activity, |
Source
Source(1):