| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3617004
Max Phase: Preclinical
Molecular Formula: C20H23NO3
Molecular Weight: 325.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(O)c(O)c1)C1(c2ccccc2)CCCCC1
Standard InChI: InChI=1S/C20H23NO3/c22-17-10-9-15(13-18(17)23)14-21-19(24)20(11-5-2-6-12-20)16-7-3-1-4-8-16/h1,3-4,7-10,13,22-23H,2,5-6,11-12,14H2,(H,21,24)
Standard InChI Key: VASRLGGROGPLPH-UHFFFAOYSA-N
Associated Targets(Human)
Flap endonuclease 1 12055 Activities
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF 129 Activities
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Deoxyribonuclease-1 73 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 325.41 | Molecular Weight (Monoisotopic): 325.1678 | AlogP: 3.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.25 | CX Basic pKa: | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -0.38 |
References
| 1. Chapman TM, Gillen KJ, Wallace C, Lee MT, Bakrania P, Khurana P, Coombs PJ, Stennett L, Fox S, Bureau EA, Brownlees J, Melton DW, Saxty B.. (2015) Catechols and 3-hydroxypyridones as inhibitors of the DNA repair complex ERCC1-XPF., 25 (19): [PMID:26318993] [10.1016/j.bmcl.2015.08.031] |
Source
Source(1):