| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4462503
Max Phase: Preclinical
Molecular Formula: C17H19Cl2N6O+
Molecular Weight: 394.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCNc1cc(N)[n+](CC)c2[nH]nc(/N=C/c3cc(Cl)cc(Cl)c3O)c12
Standard InChI: InChI=1S/C17H18Cl2N6O/c1-3-21-12-7-13(20)25(4-2)17-14(12)16(23-24-17)22-8-9-5-10(18)6-11(19)15(9)26/h5-8H,3-4H2,1-2H3,(H4,20,21,22,23,24,26)/p+1
Standard InChI Key: SDTFZVPEHZXOMP-UHFFFAOYSA-O
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: 394.29 | Molecular Weight (Monoisotopic): 393.0992 | AlogP: 3.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.20 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.79 | CX Basic pKa: | CX LogP: -0.77 | CX LogD: -1.46 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.39 | Np Likeness Score: -0.84 |
References
| 1. (2016) Compositions and methods relating to inhibiting serine hyrdoxymethyltransferase 2 activity, |
Source
Source(1):