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ID: ALA1513325
Max Phase: Preclinical
Molecular Formula: C21H20N6OS
Molecular Weight: 404.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)[nH]n2)s1
Standard InChI: InChI=1S/C21H20N6OS/c1-13-9-10-20(29-13)18-11-19(24-23-18)21(28)25-22-12-17-14(2)26-27(15(17)3)16-7-5-4-6-8-16/h4-12H,1-3H3,(H,23,24)(H,25,28)/b22-12+
Standard InChI Key: HVDQUMCITXTNSA-WSDLNYQXSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
SMN1 Tchem Survival motor neuron protein (34246 Activities)
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BJ (6930 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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LMNA Tbio Prelamin-A/C (36751 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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GLA Tclin Alpha-galactosidase A (5444 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
Cruzipain (33337 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 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: 404.50 | Molecular Weight (Monoisotopic): 404.1419 | AlogP: 4.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.12 | CX Basic pKa: 2.55 | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -2.57 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):