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ID: ALA76986
Max Phase: Preclinical
Molecular Formula: C18H24N2O3S
Molecular Weight: 348.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOn1c(Sc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C18H24N2O3S/c1-6-7-23-20-17(15(11(2)3)16(21)19-18(20)22)24-14-9-12(4)8-13(5)10-14/h8-11H,6-7H2,1-5H3,(H,19,21,22)
Standard InChI Key: MCGROHSXZUTEGF-UHFFFAOYSA-N
Associated Targets(Human)
CEM-SS 2428 Activities
Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
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Human immunodeficiency virus type 1 reverse transcriptase 18245 Activities
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Avian myeloblastosis virus 26 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: 348.47 | Molecular Weight (Monoisotopic): 348.1508 | AlogP: 3.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.50 | CX Basic pKa: | CX LogP: 4.97 | CX LogD: 4.96 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: -0.60 |
References
| 1. Kim DK, Gam J, Kim YW, Lim J, Kim HT, Kim KH.. (1997) Synthesis and anti-HIV-1 activity of a series of 1-alkoxy-5-alkyl-6-(arylthio)uracils., 40 (15): [PMID:9240351] [10.1021/jm9607921] |
Source
Source(1):