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ID: ALA1433394
Max Phase: Preclinical
Molecular Formula: C21H25Cl2N3O2S
Molecular Weight: 417.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCCN(C(=O)c1ccco1)c1nc(-c2ccc(Cl)cc2)cs1.Cl
Standard InChI: InChI=1S/C21H24ClN3O2S.ClH/c1-3-24(4-2)12-6-13-25(20(26)19-7-5-14-27-19)21-23-18(15-28-21)16-8-10-17(22)11-9-16;/h5,7-11,14-15H,3-4,6,12-13H2,1-2H3;1H
Standard InChI Key: GVESMTVVFACQAX-UHFFFAOYSA-N
Associated Targets(Human)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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HepG2 (196354 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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RAD54L Tbio DNA repair and recombination protein RAD54-like (409 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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RAD52 Tchem DNA repair protein RAD52 homolog (856 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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Associated Targets(non-human)
fba Putative fructose-1,6-bisphosphate aldolase (15559 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: 417.96 | Molecular Weight (Monoisotopic): 417.1278 | AlogP: 5.44 | #Rotatable Bonds: 9 |
| Polar Surface Area: 49.58 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.84 | CX LogP: 4.76 | CX LogD: 2.36 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -2.21 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):