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ID: ALA3197798
Max Phase: Preclinical
Molecular Formula: C22H20N2O5
Molecular Weight: 392.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(OCC(=O)N/N=C\c2ccc(-c3cccc(C(=O)O)c3)o2)c(C)c1
Standard InChI: InChI=1S/C22H20N2O5/c1-14-6-8-19(15(2)10-14)28-13-21(25)24-23-12-18-7-9-20(29-18)16-4-3-5-17(11-16)22(26)27/h3-12H,13H2,1-2H3,(H,24,25)(H,26,27)/b23-12-
Standard InChI Key: AHILHEZCIMYLDM-FMCGGJTJSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Microtubule-associated protein tau 95507 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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DNA polymerase beta 23632 Activities
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Cellular tumor antigen p53 48468 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 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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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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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Associated Targets(non-human)
Bifunctional protein glmU 125 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 392.41 | Molecular Weight (Monoisotopic): 392.1372 | AlogP: 3.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.13 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.95 | CX Basic pKa: | CX LogP: 3.94 | CX LogD: 0.75 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -1.55 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):