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ID: ALA361011
Max Phase: Preclinical
Molecular Formula: C12H8N2O3S
Molecular Weight: 260.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c2c(-c3ccccc3)csc2c(=O)n1O
Standard InChI: InChI=1S/C12H8N2O3S/c15-11-10-9(13-12(16)14(11)17)8(6-18-10)7-4-2-1-3-5-7/h1-6,17H,(H,13,16)
Standard InChI Key: ZFJVGRVFNSWCRQ-UHFFFAOYSA-N
Associated Targets(Human)
Flap endonuclease 1 12055 Activities
DNA excision repair protein ERCC-5 64 Activities
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DNA excision repair protein ERCC-1/DNA repair endonuclease XPF 129 Activities
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Deoxyribonuclease-1 73 Activities
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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: 260.27 | Molecular Weight (Monoisotopic): 260.0256 | AlogP: 1.66 | #Rotatable Bonds: 1 |
| Polar Surface Area: 75.09 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.21 | CX Basic pKa: | CX LogP: 2.95 | CX LogD: 0.98 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.65 | Np Likeness Score: -0.56 |
References
| 1. Tumey LN, Bom D, Huck B, Gleason E, Wang J, Silver D, Brunden K, Boozer S, Rundlett S, Sherf B, Murphy S, Dent T, Leventhal C, Bailey A, Harrington J, Bennani YL.. (2005) The identification and optimization of a N-hydroxy urea series of flap endonuclease 1 inhibitors., 15 (2): [PMID:15603939] [10.1016/j.bmcl.2004.10.086] |
| 2. 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] |
Source
Source(1):