ID: ALA3775366
Chembl Id: CHEMBL3775366
PubChem CID: 71765999
Max Phase: Preclinical
Molecular Formula: C8H11N3O2
Molecular Weight: 181.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCNc1cnccc1C(=O)O
Standard InChI: InChI=1S/C8H11N3O2/c9-2-4-11-7-5-10-3-1-6(7)8(12)13/h1,3,5,11H,2,4,9H2,(H,12,13)
Standard InChI Key: OGYONPIQZMICBK-UHFFFAOYSA-N
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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: 181.19 | Molecular Weight (Monoisotopic): 181.0851 | AlogP: 0.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.24 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.30 | CX Basic pKa: 9.62 | CX LogP: -2.52 | CX LogD: -2.53 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.61 | Np Likeness Score: -0.78 |
| 1. Westaway SM, Preston AG, Barker MD, Brown F, Brown JA, Campbell M, Chung CW, Diallo H, Douault C, Drewes G, Eagle R, Gordon L, Haslam C, Hayhow TG, Humphreys PG, Joberty G, Katso R, Kruidenier L, Leveridge M, Liddle J, Mosley J, Muelbaier M, Randle R, Rioja I, Rueger A, Seal GA, Sheppard RJ, Singh O, Taylor J, Thomas P, Thomson D, Wilson DM, Lee K, Prinjha RK.. (2016) Cell Penetrant Inhibitors of the KDM4 and KDM5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-pyridine Carboxylate Derivatives., 59 (4): [PMID:26771107] [10.1021/acs.jmedchem.5b01537] |
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