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ID: ALA1597669
Max Phase: Preclinical
Molecular Formula: C14H11ClN2O3
Molecular Weight: 290.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C14H11ClN2O3/c15-10-4-6-11(7-5-10)16-14(20)17-12-3-1-2-9(8-12)13(18)19/h1-8H,(H,18,19)(H2,16,17,20)
Standard InChI Key: QZVLALCHSFACLK-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Microtubule-associated protein tau 95507 Activities
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Cathepsin L 3852 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Niemann-Pick C1 protein 18985 Activities
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Microphthalmia-associated transcription factor 3197 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Jurkat 10389 Activities
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HEK293 82097 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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SH-SY5Y 11521 Activities
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HepG2 196354 Activities
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THP-1 11052 Activities
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Associated Targets(non-human)
M18 aspartyl aminopeptidase 242 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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M17 leucyl aminopeptidase 931 Activities
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6-phospho-1-fructokinase 7870 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Mycobacterium tuberculosis 203094 Activities
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J774.A1 2436 Activities
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S-sulfocysteine synthase 20 Activities
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O-acetylserine sulfhydrylase 237 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: 290.71 | Molecular Weight (Monoisotopic): 290.0458 | AlogP: 3.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.43 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.92 | CX Basic pKa: | CX LogP: 3.38 | CX LogD: 0.17 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: -1.43 |
References
| 1. PubChem BioAssay data set, |
| 2. Brunner K,Maric S,Reshma RS,Almqvist H,Seashore-Ludlow B,Gustavsson AL,Poyraz Ö,Yogeeswari P,Lundbäck T,Vallin M,Sriram D,Schnell R,Schneider G. (2016) Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis., 59 (14): [PMID:27379713] [10.1021/acs.jmedchem.6b00674] |
| 3. Brunner K, Steiner EM, Reshma RS, Sriram D, Schnell R, Schneider G.. (2017) Profiling of in vitro activities of urea-based inhibitors against cysteine synthases from Mycobacterium tuberculosis., 27 (19): [PMID:28882483] [10.1016/j.bmcl.2017.08.039] |
Source
Source(2):