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ID: ALA2007329
Max Phase: Preclinical
Molecular Formula: C24H25NO5S
Molecular Weight: 439.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1coc2ccccc2c1=O
Standard InChI: InChI=1S/C24H25NO5S/c1-3-31-12-11-29-24(28)20-14(2)25-17-8-6-9-18(26)22(17)21(20)16-13-30-19-10-5-4-7-15(19)23(16)27/h4-5,7,10,13,21,28H,3,6,8-9,11-12H2,1-2H3/b24-20+
Standard InChI Key: AAUGCZOLWOMGOC-HIXSDJFHSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
MAP kinase ERK2 25055 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 230 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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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Plasmodium falciparum 966862 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: 439.53 | Molecular Weight (Monoisotopic): 439.1453 | AlogP: 4.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.10 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.62 | CX Basic pKa: 3.86 | CX LogP: 3.32 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -0.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):