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ID: ALA2003901
Max Phase: Preclinical
Molecular Formula: C22H23N3O4S
Molecular Weight: 425.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(/C=N/NC(=O)CSc2cc(C)nc3c(OC)cccc23)c1
Standard InChI: InChI=1S/C22H23N3O4S/c1-14-10-20(17-6-5-7-19(29-4)22(17)24-14)30-13-21(26)25-23-12-15-11-16(27-2)8-9-18(15)28-3/h5-12H,13H2,1-4H3,(H,25,26)/b23-12+
Standard InChI Key: GGCRKMQLXAUCJH-FSJBWODESA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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DNA polymerase beta 23632 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Regulator of G-protein signaling 4 13867 Activities
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DNA polymerase iota 116820 Activities
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Prenyl protein specific protease 365 Activities
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DNA polymerase eta 21678 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 Activities
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Trypsin 394 Activities
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CAAX prenyl protease 1 95 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: 425.51 | Molecular Weight (Monoisotopic): 425.1409 | AlogP: 3.81 | #Rotatable Bonds: 8 |
| Polar Surface Area: 82.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.74 | CX Basic pKa: 3.36 | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.34 | Np Likeness Score: -1.62 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):