ID: ALA361011
Chembl Id: CHEMBL361011
Cas Number: 824983-83-7
PubChem CID: 11507180
Max Phase: Preclinical
Molecular Formula: C12H8N2O3S
Molecular Weight: 260.27
Molecule Type: Small molecule
Associated Items:
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
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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: 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: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| 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 |
| 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] |
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