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ID: ALA1568686
Max Phase: Preclinical
Molecular Formula: C20H22N6OS
Molecular Weight: 394.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(N=C(N)N=C(S)Nc3c(C)cccc3C)nc(C)c2c1
Standard InChI: InChI=1S/C20H22N6OS/c1-11-6-5-7-12(2)17(11)24-20(28)26-18(21)25-19-22-13(3)15-10-14(27-4)8-9-16(15)23-19/h5-10H,1-4H3,(H4,21,22,23,24,25,26,28)
Standard InChI Key: ZHIFCMZXAZBPFC-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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EYA2 Tbio Eyes absent homolog 2 (5884 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
Streptococcus (3973 Activities)
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Streptococcus sp. 'group A' (3417 Activities)
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ska Streptokinase A (5805 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: 394.50 | Molecular Weight (Monoisotopic): 394.1576 | AlogP: 3.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.78 | CX Basic pKa: 5.80 | CX LogP: 5.02 | CX LogD: 4.60 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: -1.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):