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ID: ALA1589219
Max Phase: Preclinical
Molecular Formula: C22H27BrN4O3S
Molecular Weight: 507.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)c(C(=O)Nc2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)c1Br
Standard InChI: InChI=1S/C22H27BrN4O3S/c1-13-19(23)20(27(2)25-13)21(28)24-17-3-5-18(6-4-17)31(29,30)26-22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,14-16,26H,7-12H2,1-2H3,(H,24,28)
Standard InChI Key: SVHQROLGRUFHQQ-UHFFFAOYSA-N
Associated Targets(Human)
THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 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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ATXN2 Tbio Ataxin-2 (54410 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 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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SNCA Tchem Alpha-synuclein (10960 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 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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FTL Ferritin light chain (43324 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: 507.45 | Molecular Weight (Monoisotopic): 506.0987 | AlogP: 3.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.19 | CX Basic pKa: 1.34 | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: -1.53 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):