| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274464
Max Phase: Preclinical
Molecular Formula: C22H24ClN5O3S
Molecular Weight: 437.53
Associated Items:
Representations
Canonical SMILES: CN1Cc2c(-c3ccc(CNS(N)(=O)=O)cc3)ccnc2N(Cc2ccccc2)C1=O.Cl
Standard InChI: InChI=1S/C22H23N5O3S.ClH/c1-26-15-20-19(18-9-7-16(8-10-18)13-25-31(23,29)30)11-12-24-21(20)27(22(26)28)14-17-5-3-2-4-6-17;/h2-12,25H,13-15H2,1H3,(H2,23,29,30);1H
Standard InChI Key: CNTMZDAKEWXXLU-UHFFFAOYSA-N
Associated Targets(Human)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 635 Activities
Molecule Features
| 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 |
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: 437.53 | Molecular Weight (Monoisotopic): 437.1522 | AlogP: 2.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.29 | CX Basic pKa: 2.24 | CX LogP: 1.67 | CX LogD: 1.67 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.62 | Np Likeness Score: -0.96 |
References
| 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] |
Source
Source(1):