ID: ALA5275243
Chembl Id: CHEMBL5275243
Max Phase: Preclinical
Molecular Formula: C11H15N3O2
Molecular Weight: 221.26
Associated Items:
Canonical SMILES: O=C(O)c1ccnc(CN2CCNCC2)c1
Standard InChI: InChI=1S/C11H15N3O2/c15-11(16)9-1-2-13-10(7-9)8-14-5-3-12-4-6-14/h1-2,7,12H,3-6,8H2,(H,15,16)
Standard InChI Key: VRQYPXABZCTNAE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 221.26 | Molecular Weight (Monoisotopic): 221.1164 | AlogP: 0.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.46 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.79 | CX Basic pKa: 9.21 | CX LogP: -2.57 | CX LogD: -2.58 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.76 | Np Likeness Score: -1.08 |
| 1. Fu YD, Huang MJ, Guo JW, You YZ, Liu HM, Huang LH, Yu B.. (2020) Targeting histone demethylase KDM5B for cancer treatment., 208 [PMID:32883639] [10.1016/j.ejmech.2020.112760] |
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