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ID: ALA1300373
Max Phase: Preclinical
Molecular Formula: C30H32FN3O4S
Molecular Weight: 549.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3(=O)=O)C1
Standard InChI: InChI=1S/C30H32FN3O4S/c1-21-8-6-16-33(19-21)17-7-15-32-29(35)22-13-14-28-26(18-22)34(20-23-9-2-4-11-25(23)31)30(36)24-10-3-5-12-27(24)39(28,37)38/h2-5,9-14,18,21H,6-8,15-17,19-20H2,1H3,(H,32,35)
Standard InChI Key: MUFLNTOMTHKLPV-UHFFFAOYSA-N
Associated Targets(Human)
Survival motor neuron protein 34246 Activities
Microtubule-associated protein tau 95507 Activities
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Cellular tumor antigen p53 48468 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Vitamin D receptor 26531 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 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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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Ferritin light chain 43324 Activities
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Beta-lactamase AmpC 62480 Activities
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Short transient receptor potential channel 4 1615 Activities
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L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase 54 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 549.67 | Molecular Weight (Monoisotopic): 549.2098 | AlogP: 4.67 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.79 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.70 | CX Basic pKa: 9.45 | CX LogP: 4.15 | CX LogD: 2.11 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.43 | Np Likeness Score: -1.68 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Newton GL, Buchmeier N, La Clair JJ, Fahey RC.. (2011) Evaluation of NTF1836 as an inhibitor of the mycothiol biosynthetic enzyme MshC in growing and non-replicating Mycobacterium tuberculosis., 19 (13): [PMID:21665483] [10.1016/j.bmc.2011.05.028] |
Source
Source(2):