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ID: ALA236615
Max Phase: Preclinical
Molecular Formula: C21H13N3O3
Molecular Weight: 355.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C21H13N3O3/c22-12-15(20-23-17-3-1-2-4-18(17)24-20)11-16-9-10-19(27-16)13-5-7-14(8-6-13)21(25)26/h1-11H,(H,23,24)(H,25,26)/b15-11+
Standard InChI Key: AHBIRSCEARQARK-RVDMUPIBSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Prelamin-A/C 36751 Activities
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ATP-dependent DNA helicase Q1 5575 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Thyroid hormone receptor beta-1 7926 Activities
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Niemann-Pick C1 protein 18985 Activities
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MAP kinase ERK2 25055 Activities
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Neuropeptide S receptor 15785 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Tumor susceptibility gene 101 protein 2874 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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Chromobox protein homolog 1 92434 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Flap endonuclease 1 12055 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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HEK293 82097 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 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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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Bloom syndrome protein 4248 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Human immunodeficiency virus type 1 integrase 9041 Activities
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Bifunctional protein glmU 125 Activities
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Ferritin light chain 43324 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 355.35 | Molecular Weight (Monoisotopic): 355.0957 | AlogP: 4.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.91 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.08 | CX Basic pKa: 3.42 | CX LogP: 3.49 | CX LogD: 0.77 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: -1.20 |
References
| 1. Mugnaini C, Rajamaki S, Tintori C, Corelli F, Massa S, Witvrouw M, Debyser Z, Veljkovic V, Botta M.. (2007) Toward novel HIV-1 integrase binding inhibitors: molecular modeling, synthesis, and biological studies., 17 (19): [PMID:17716893] [10.1016/j.bmcl.2007.08.005] |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(2):