ID: ALA3617198
Chembl Id: CHEMBL3617198
PubChem CID: 122190087
Max Phase: Preclinical
Molecular Formula: C12H13N3O3
Molecular Weight: 247.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c2cc(N3CCCC3)ccc2c(=O)n1O
Standard InChI: InChI=1S/C12H13N3O3/c16-11-9-4-3-8(14-5-1-2-6-14)7-10(9)13-12(17)15(11)18/h3-4,7,18H,1-2,5-6H2,(H,13,17)
Standard InChI Key: PBUOGWRHBIQCHZ-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: 247.25 | Molecular Weight (Monoisotopic): 247.0957 | AlogP: 0.53 | #Rotatable Bonds: 1 |
| Polar Surface Area: 78.33 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.32 | CX Basic pKa: 2.61 | CX LogP: 1.91 | CX LogD: 0.00 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.72 | Np Likeness Score: -0.77 |
| 1. Chapman TM, Wallace C, Gillen KJ, Bakrania P, Khurana P, Coombs PJ, Fox S, Bureau EA, Brownlees J, Melton DW, Saxty B.. (2015) N-Hydroxyimides and hydroxypyrimidinones as inhibitors of the DNA repair complex ERCC1-XPF., 25 (19): [PMID:26321360] [10.1016/j.bmcl.2015.08.024] |
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