Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3793835
Max Phase: Preclinical
Molecular Formula: C12H12N4O
Molecular Weight: 228.25
Molecule Type: Small molecule
Associated Items:
ID: ALA3793835
Max Phase: Preclinical
Molecular Formula: C12H12N4O
Molecular Weight: 228.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccnc(N/N=C/c2ccccc2O)n1
Standard InChI: InChI=1S/C12H12N4O/c1-9-6-7-13-12(15-9)16-14-8-10-4-2-3-5-11(10)17/h2-8,17H,1H3,(H,13,15,16)/b14-8+
Standard InChI Key: VBMSJVNNIUGQOG-RIYZIHGNSA-N
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: 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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 228.25 | Molecular Weight (Monoisotopic): 228.1011 | AlogP: 1.94 | #Rotatable Bonds: 3 |
Polar Surface Area: 70.40 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 8.76 | CX Basic pKa: 3.50 | CX LogP: 2.38 | CX LogD: 2.36 |
Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.62 | Np Likeness Score: -1.48 |
1. Wu X, Fang Z, Yang B, Zhong L, Yang Q, Zhang C, Huang S, Xiang R, Suzuki T, Li LL, Yang SY.. (2016) Discovery of KDM5A inhibitors: Homology modeling, virtual screening and structure-activity relationship analysis., 26 (9): [PMID:27020306] [10.1016/j.bmcl.2016.03.048] |
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