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ID: ALA1309220
Max Phase: Preclinical
Molecular Formula: C27H25N5O3S
Molecular Weight: 499.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2c(SCC(=O)N3Cc4ccccc4CC3C(=O)O)nnc2-c2cccnc2)c(C)c1
Standard InChI: InChI=1S/C27H25N5O3S/c1-17-9-10-22(18(2)12-17)32-25(20-8-5-11-28-14-20)29-30-27(32)36-16-24(33)31-15-21-7-4-3-6-19(21)13-23(31)26(34)35/h3-12,14,23H,13,15-16H2,1-2H3,(H,34,35)
Standard InChI Key: OWGTZJTYOAMJGF-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 230 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Associated Targets(non-human)
M17 leucyl aminopeptidase 931 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Putative uncharacterized protein 6616 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
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Mechanisms of Action
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Properties
| Molecular Weight: 499.60 | Molecular Weight (Monoisotopic): 499.1678 | AlogP: 4.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.21 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.39 | CX Basic pKa: 4.08 | CX LogP: 3.42 | CX LogD: 0.84 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: -1.84 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):