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T-26f
ID: ALA3337895
Max Phase: Preclinical
Molecular Formula: C24H24N4O3S
Molecular Weight: 448.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(CNC(=O)c2nc3scc(CN(C)Cc4ccccc4)c3c(=O)[nH]2)c1
Standard InChI: InChI=1S/C24H24N4O3S/c1-28(13-16-7-4-3-5-8-16)14-18-15-32-24-20(18)22(29)26-21(27-24)23(30)25-12-17-9-6-10-19(11-17)31-2/h3-11,15H,12-14H2,1-2H3,(H,25,30)(H,26,27,29)
Standard InChI Key: FITQSJBSXMDHOS-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase 13 4133 Activities
HEK-293T 167025 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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U2OS 164939 Activities
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Fibroblast 163371 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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|---|
Serotonin 1b (5-HT1b) receptor 2801 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin 1d (5-HT1d) receptor 2897 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin 1e (5-HT1e) receptor 696 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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|---|
Serotonin 2c (5-HT2c) receptor 11471 Activities
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|---|
Serotonin 3a (5-HT3a) receptor 3366 Activities
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|---|
Serotonin 5a (5-HT5a) receptor 1433 Activities
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Serotonin 6 (5-HT6) receptor 9749 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin 7 (5-HT7) receptor 5576 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dopamine D1 receptor 9720 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dopamine D2 receptor 23596 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dopamine D3 receptor 14368 Activities
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|---|
Dopamine D4 receptor 7907 Activities
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|---|
Dopamine D5 receptor 1597 Activities
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|---|
Norepinephrine transporter 10102 Activities
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|---|
Dopamine transporter 10535 Activities
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|---|
Mu opioid receptor 19785 Activities
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|---|
Delta opioid receptor 15096 Activities
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Kappa opioid receptor 16155 Activities
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Histamine H2 receptor 5428 Activities
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Histamine H3 receptor 10389 Activities
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|---|
Histamine H4 receptor 3997 Activities
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|---|
Alpha-1a adrenergic receptor 8359 Activities
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|---|
Alpha-1b adrenergic receptor 2912 Activities
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|---|
Alpha-2a adrenergic receptor 9450 Activities
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|---|
Alpha-2b adrenergic receptor 4412 Activities
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|---|
Alpha-2c adrenergic receptor 4876 Activities
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|---|
Beta-1 adrenergic receptor 6630 Activities
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|---|
Beta-2 adrenergic receptor 11824 Activities
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|---|
Muscarinic acetylcholine receptor M1 12690 Activities
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Muscarinic acetylcholine receptor M2 10671 Activities
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Muscarinic acetylcholine receptor M3 7750 Activities
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Muscarinic acetylcholine receptor M4 6041 Activities
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Muscarinic acetylcholine receptor M5 4677 Activities
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Beta-3 adrenergic receptor 5850 Activities
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|---|
Alpha-1d adrenergic receptor 4171 Activities
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|---|
Sigma intracellular receptor 2 973 Activities
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|---|
Serotonin 2b (5-HT2b) receptor 10323 Activities
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|---|
Serotonin transporter 12625 Activities
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|---|
Histamine H1 receptor 7573 Activities
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|---|
Sigma opioid receptor 6358 Activities
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|---|
Tyrosine-protein kinase ABL 18331 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Bromodomain-containing protein 4 13122 Activities
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Peregrin 2217 Activities
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Cyclin-dependent kinase 2 9050 Activities
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|---|
Casein kinase I delta 4546 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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|---|
MAP kinase ERK2 25055 Activities
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|---|
Transcription intermediary factor 1-alpha 2087 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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GABA-A receptor; anion channel 5731 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 448.55 | Molecular Weight (Monoisotopic): 448.1569 | AlogP: 3.56 | #Rotatable Bonds: 8 |
| Polar Surface Area: 87.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.53 | CX Basic pKa: 6.72 | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.61 |
References
| 1. Nara H, Sato K, Naito T, Mototani H, Oki H, Yamamoto Y, Kuno H, Santou T, Kanzaki N, Terauchi J, Uchikawa O, Kori M.. (2014) Thieno[2,3-d]pyrimidine-2-carboxamides bearing a carboxybenzene group at 5-position: highly potent, selective, and orally available MMP-13 inhibitors interacting with the S1″ binding site., 22 (19): [PMID:25192810] [10.1016/j.bmc.2014.07.025] |
| 2. SGC Frankfurt. (2021) Data for DCP probe T-26c, [10.6019/CHEMBL4507300] |
| 3. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
| 4. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
| 5. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
| 6. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source
Source(4):