ID: ALA3640755
Chembl Id: CHEMBL3640755
PubChem CID: 59280161
Max Phase: Preclinical
Molecular Formula: C18H19N5O2
Molecular Weight: 337.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)NC(=O)c1ccc(-n2[nH]cc(-c3cccnc3)c2=O)nc1
Standard InChI: InChI=1S/C18H19N5O2/c1-18(2,3)22-16(24)13-6-7-15(20-10-13)23-17(25)14(11-21-23)12-5-4-8-19-9-12/h4-11,21H,1-3H3,(H,22,24)
Standard InChI Key: CRSFIRRXKILWOY-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: Small molecule | 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: 337.38 | Molecular Weight (Monoisotopic): 337.1539 | AlogP: 2.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.67 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.92 | CX Basic pKa: 3.22 | CX LogP: 1.03 | CX LogD: -0.02 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.50 |
| 1. (2013) Substituted dipyridyl-dihydropyrazolones and use thereof, |
| 2. Joharapurkar AA, Pandya VB, Patel VJ, Desai RC, Jain MR.. (2018) Prolyl Hydroxylase Inhibitors: A Breakthrough in the Therapy of Anemia Associated with Chronic Diseases., 61 (16): [PMID:29712435] [10.1021/acs.jmedchem.7b01686] |
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