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ID: ALA1998531
Max Phase: Preclinical
Molecular Formula: C17H13Cl2N3O
Molecular Weight: 346.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)N/N=C/c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
Standard InChI: InChI=1S/C17H13Cl2N3O/c1-10-14-8-13(19)6-7-15(14)21-16(10)17(23)22-20-9-11-2-4-12(18)5-3-11/h2-9,21H,1H3,(H,22,23)/b20-9+
Standard InChI Key: REXMZSQADVETQQ-AWQFTUOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
SMN1 Tchem Survival motor neuron protein (34246 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 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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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 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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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 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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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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ska Streptokinase A (5805 Activities)
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Plasmodium falciparum (966862 Activities)
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vpr Aberrant vpr protein (14595 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: 346.22 | Molecular Weight (Monoisotopic): 345.0436 | AlogP: 4.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.25 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.56 | CX Basic pKa: 1.10 | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: -1.65 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):