ID: ALA5290907
Chembl Id: CHEMBL5290907
Max Phase: Preclinical
Molecular Formula: C15H18ClN5O3S
Molecular Weight: 347.40
Associated Items:
Canonical SMILES: CN1Cc2c(-c3ccc(CNS(N)(=O)=O)cc3)ccnc2NC1=O.Cl
Standard InChI: InChI=1S/C15H17N5O3S.ClH/c1-20-9-13-12(6-7-17-14(13)19-15(20)21)11-4-2-10(3-5-11)8-18-24(16,22)23;/h2-7,18H,8-9H2,1H3,(H2,16,22,23)(H,17,19,21);1H
Standard InChI Key: MUKSCGJHHCGZFK-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: 347.40 | Molecular Weight (Monoisotopic): 347.1052 | AlogP: 1.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 117.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.11 | CX Basic pKa: 3.76 | CX LogP: 0.08 | CX LogD: 0.08 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -0.52 |
| 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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