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ID: ALA1323688
Max Phase: Preclinical
Molecular Formula: C16H22N4O3S
Molecular Weight: 350.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCCn2ccnc2)cc1
Standard InChI: InChI=1S/C16H22N4O3S/c1-14-4-6-15(7-5-14)24(22,23)19(2)12-16(21)18-8-3-10-20-11-9-17-13-20/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H,18,21)
Standard InChI Key: RDZRICMMRASSSB-UHFFFAOYSA-N
Associated Targets(Human)
POLI Tchem DNA polymerase iota (116820 Activities)
HepG2 (196354 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 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: 350.44 | Molecular Weight (Monoisotopic): 350.1413 | AlogP: 1.02 | #Rotatable Bonds: 8 |
| Polar Surface Area: 84.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.79 | CX LogP: 0.40 | CX LogD: 0.33 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -2.33 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):