ID: ALA5279977
Chembl Id: CHEMBL5279977
Max Phase: Preclinical
Molecular Formula: C15H24ClN7O3S
Molecular Weight: 381.46
Associated Items:
Canonical SMILES: CN1Cc2c(ncnc2N2CCC3(CC2)CCN(S(N)(=O)=O)C3)NC1=O.Cl
Standard InChI: InChI=1S/C15H23N7O3S.ClH/c1-20-8-11-12(19-14(20)23)17-10-18-13(11)21-5-2-15(3-6-21)4-7-22(9-15)26(16,24)25;/h10H,2-9H2,1H3,(H2,16,24,25)(H,17,18,19,23);1H
Standard InChI Key: PZIFPOLVUWJLDH-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: 381.46 | Molecular Weight (Monoisotopic): 381.1583 | AlogP: -0.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 124.76 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.37 | CX Basic pKa: 3.96 | CX LogP: -0.89 | CX LogD: -0.89 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -0.74 |
| 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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