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ID: ALA1588992
Max Phase: Preclinical
Molecular Formula: C18H15N3O2S3
Molecular Weight: 401.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1nccs1
Standard InChI: InChI=1S/C18H15N3O2S3/c22-15(20-17-19-10-12-25-17)9-11-21-16(23)14(26-18(21)24)8-4-7-13-5-2-1-3-6-13/h1-8,10,12H,9,11H2,(H,19,20,22)/b7-4+,14-8-
Standard InChI Key: CVQBLXQDYGEFLX-UQAUATQKSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Ephrin type-A receptor 4 273 Activities
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Cruzipain 33337 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
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Properties
| Molecular Weight: 401.54 | Molecular Weight (Monoisotopic): 401.0326 | AlogP: 3.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.97 | CX Basic pKa: | CX LogP: 3.98 | CX LogD: 3.89 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -2.08 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):