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ID: ALA1345005
Max Phase: Preclinical
Molecular Formula: C19H18N2O3S2
Molecular Weight: 386.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1cccc(-c2csc(-c3ccccc3)n2)c1)N1CCOCC1
Standard InChI: InChI=1S/C19H18N2O3S2/c22-26(23,21-9-11-24-12-10-21)17-8-4-7-16(13-17)18-14-25-19(20-18)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2
Standard InChI Key: RHZXDVOZXKXIEV-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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GMNN Tbio Geminin (128009 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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CCT2 T-complex protein 1 subunit beta (5007 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: 386.50 | Molecular Weight (Monoisotopic): 386.0759 | AlogP: 3.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.59 | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -2.21 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):