ID: ALA3617281
Chembl Id: CHEMBL3617281
PubChem CID: 136094881
Max Phase: Preclinical
Molecular Formula: C14H17N3O3S
Molecular Weight: 307.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CCNC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
Standard InChI: InChI=1S/C14H17N3O3S/c1-8(2)5-6-15-13(19)10-11(18)14(20)17-12(16-10)9-4-3-7-21-9/h3-4,7-8,18H,5-6H2,1-2H3,(H,15,19)(H,16,17,20)
Standard InChI Key: NTGFUEWACPUNSW-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: 307.38 | Molecular Weight (Monoisotopic): 307.0991 | AlogP: 1.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.16 | CX Basic pKa: ┄ | CX LogP: 1.67 | CX LogD: 1.25 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -1.21 |
| 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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