ID: ALA5289139
Chembl Id: CHEMBL5289139
Max Phase: Preclinical
Molecular Formula: C12H20ClN7O3S
Molecular Weight: 341.40
Associated Items:
Canonical SMILES: CN1Cc2c(ncnc2N2CCC(NS(N)(=O)=O)CC2)NC1=O.Cl
Standard InChI: InChI=1S/C12H19N7O3S.ClH/c1-18-6-9-10(16-12(18)20)14-7-15-11(9)19-4-2-8(3-5-19)17-23(13,21)22;/h7-8,17H,2-6H2,1H3,(H2,13,21,22)(H,14,15,16,20);1H
Standard InChI Key: BIJDXKKTECXBRW-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: 341.40 | Molecular Weight (Monoisotopic): 341.1270 | AlogP: -0.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 133.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.36 | CX Basic pKa: 3.96 | CX LogP: -1.48 | CX LogD: -1.48 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -0.98 |
| 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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