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ID: ALA1711060
Max Phase: Preclinical
Molecular Formula: C21H21NO5S
Molecular Weight: 399.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(N2[C@@H](CC(C)=O)c3ccc(/C=C/C(C)=O)cc3S2(=O)=O)c1
Standard InChI: InChI=1S/C21H21NO5S/c1-14(23)7-8-16-9-10-19-20(11-15(2)24)22(28(25,26)21(19)12-16)17-5-4-6-18(13-17)27-3/h4-10,12-13,20H,11H2,1-3H3/b8-7+/t20-/m0/s1
Standard InChI Key: MIIGQUDDDNKMOW-DUIUGDAFSA-N
Associated Targets(Human)
Vitamin D receptor 26531 Activities
DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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DNA polymerase eta 21678 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Mitochondrial import inner membrane translocase subunit TIM10 1435 Activities
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Vero 26788 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: 399.47 | Molecular Weight (Monoisotopic): 399.1140 | AlogP: 3.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.76 | CX Basic pKa: | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -0.09 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):