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ID: ALA4745071
Max Phase: Preclinical
Molecular Formula: C30H27ClF3NO2
Molecular Weight: 489.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)O)cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12.Cl
Standard InChI: InChI=1S/C30H26F3NO2.ClH/c1-18-26-16-23(20-6-9-24(10-7-20)30(31,32)33)8-11-25(26)28(17-27(18)29(35)36)22-4-2-19(3-5-22)21-12-14-34-15-13-21;/h2-11,16-17,21,34H,12-15H2,1H3,(H,35,36);1H
Standard InChI Key: FWPPUDHURRAJHH-UHFFFAOYSA-N
Associated Targets(Human)
HEK-293T (167025 Activities)
U2OS (164939 Activities)
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Fibroblast (163371 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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BRPF1 Tchem Peregrin (2217 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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CSNK1D Tchem Casein kinase I delta (4546 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
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P2RY14 Tchem Purinergic receptor P2Y14 (692 Activities)
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DRD1 Tclin Dopamine D1 receptor (9720 Activities)
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DRD5 Tchem Dopamine D5 receptor (1597 Activities)
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PIP5K1A Tbio Phosphatidylinositol-4-phosphate 5-kinase type-1 alpha (308 Activities)
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PRKCI Tchem Protein kinase C iota (2821 Activities)
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SIGMAR1 Tclin Sigma opioid receptor (6358 Activities)
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SNRK Tchem SNF-related serine/threonine-protein kinase (264 Activities)
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TMEM97 Tchem Sigma intracellular receptor 2 (973 Activities)
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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)
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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)
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ADRB3 Tclin Beta-3 adrenergic receptor (5850 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Properties
| Molecular Weight: 489.54 | Molecular Weight (Monoisotopic): 489.1916 | AlogP: 7.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.33 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.80 | CX Basic pKa: 10.06 | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.31 | Np Likeness Score: -0.18 |
References
| 1. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
| 2. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
| 3. EUbOPEN. (2023) Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210121] |
| 4. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
| 5. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source
Source(2):