ID: ALA5272310
Chembl Id: CHEMBL5272310
Max Phase: Preclinical
Molecular Formula: C13H15ClN6O3S
Molecular Weight: 334.36
Associated Items:
Canonical SMILES: CN1Cc2c(ncnc2-c2cccc(NS(N)(=O)=O)c2)NC1=O.Cl
Standard InChI: InChI=1S/C13H14N6O3S.ClH/c1-19-6-10-11(15-7-16-12(10)17-13(19)20)8-3-2-4-9(5-8)18-23(14,21)22;/h2-5,7,18H,6H2,1H3,(H2,14,21,22)(H,15,16,17,20);1H
Standard InChI Key: XMMODXQXRMIGQB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 334.36 | Molecular Weight (Monoisotopic): 334.0848 | AlogP: 0.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 130.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.17 | CX Basic pKa: 2.42 | CX LogP: -0.30 | CX LogD: -0.30 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -1.04 |
| 1. Jung JE, Jang Y, Jeong HJ, Kim SJ, Park K, Oh DH, Yu A, Park CS, Han SJ.. (2022) Discovery of 3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one and 3,4-dihydropyrido[2,3-d]pyrimidin-2(1H)-one derivatives as novel ENPP1 inhibitors., 75 [PMID:35995398] [10.1016/j.bmcl.2022.128947] |
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