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ID: ALA1567371
Max Phase: Preclinical
Molecular Formula: C28H25N5O4S
Molecular Weight: 527.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c2c1
Standard InChI: InChI=1S/C28H25N5O4S/c1-16-12-17(2)26-23(13-16)24(14-25(31-26)20-6-5-11-29-15-20)27(34)30-21-7-9-22(10-8-21)38(35,36)33-28-18(3)19(4)32-37-28/h5-15,33H,1-4H3,(H,30,34)
Standard InChI Key: DOQFHXQSFNOXOF-UHFFFAOYSA-N
Associated Targets(Human)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)
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GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)
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CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
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GPR55 Tclin G-protein coupled receptor 55 (1594 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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POLH Tchem DNA polymerase eta (21678 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
CAPN2 Calpain 2 (1172 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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nadD Probable nicotinate-nucleotide adenylyltransferase (504 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: 527.61 | Molecular Weight (Monoisotopic): 527.1627 | AlogP: 5.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 127.08 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.64 | CX Basic pKa: 4.28 | CX LogP: 4.50 | CX LogD: 3.76 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.30 | Np Likeness Score: -1.93 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Figuerola-Asencio L, Morales P, Zhao P, Hurst DP, Sayed SS, Colón KL, Gómez-Cañas M, Fernández-Ruiz J, Croatt MP, Reggio PH, Abood ME, Jagerovic N.. (2023) Thienopyrimidine Derivatives as GPR55 Receptor Antagonists: Insight into Structure-Activity Relationship., 14 (1.0): [PMID:36655130] [10.1021/acsmedchemlett.2c00325] |
Source
Source(2):