| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3085280
Max Phase: Preclinical
Molecular Formula: C20H20N6O5S2
Molecular Weight: 488.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3c[nH]nn3)CSC12)c1ccc2c(c1)CCO2
Standard InChI: InChI=1S/C20H20N6O5S2/c21-14(10-1-2-12-9(5-10)3-4-31-12)17(27)23-15-18(28)26-16(20(29)30)11(8-33-19(15)26)7-32-13-6-22-25-24-13/h1-2,5-6,14-15,19H,3-4,7-8,21H2,(H,23,27)(H,29,30)(H,22,24,25)/t14-,15?,19?/m1/s1
Standard InChI Key: VBTSWKSDPOGNAS-TZGCNFNXSA-N
Associated Targets(non-human)
Aryl sulfotransferase 136 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 488.55 | Molecular Weight (Monoisotopic): 488.0937 | AlogP: 0.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 163.53 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.92 | CX Basic pKa: 7.24 | CX LogP: -2.01 | CX LogD: -2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.31 | Np Likeness Score: -0.30 |
References
| 1. Sharma V, Duffel MW.. (2002) Comparative molecular field analysis of substrates for an aryl sulfotransferase based on catalytic mechanism and protein homology modeling., 45 (25): [PMID:12459019] [10.1021/jm010481c] |
Source
Source(1):