ID: ALA4749457
Chembl Id: CHEMBL4749457
PubChem CID: 95857692
Max Phase: Preclinical
Molecular Formula: C13H12N4O
Molecular Weight: 240.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1noc(C)c1-c1[nH]ncc1-c1ccncc1
Standard InChI: InChI=1S/C13H12N4O/c1-8-12(9(2)18-17-8)13-11(7-15-16-13)10-3-5-14-6-4-10/h3-7H,1-2H3,(H,15,16)
Standard InChI Key: JYTPHNOPQGAILG-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: Unknown | 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: 240.27 | Molecular Weight (Monoisotopic): 240.1011 | AlogP: 2.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.80 | CX Basic pKa: 4.27 | CX LogP: 0.97 | CX LogD: 0.97 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: -1.56 |
| 1. Jahnke W,Erlanson DA,de Esch IJP,Johnson CN,Mortenson PN,Ochi Y,Urushima T. (2020) Fragment-to-Lead Medicinal Chemistry Publications in 2019., 63 (24): [PMID:33226222] [10.1021/acs.jmedchem.0c01608] |
| 2. Vaidergorn MM, da Silva Emery F, Ganesan A.. (2021) From Hit Seeking to Magic Bullets: The Successful Union of Epigenetic and Fragment Based Drug Discovery (EPIDD + FBDD)., 64 (19.0): [PMID:34591474] [10.1021/acs.jmedchem.1c00787] |
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