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ID: ALA4851021
Max Phase: Preclinical
Molecular Formula: C29H25N5O4S
Molecular Weight: 539.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
Standard InChI: InChI=1S/C29H25N5O4S/c1-3-23(35)33-14-12-18(16-33)31-27(36)26-25-24-22(11-13-30-28(24)39-26)34(29(37)32-25)21-10-9-20(15-17(21)2)38-19-7-5-4-6-8-19/h3-11,13,15,18H,1,12,14,16H2,2H3,(H,31,36)(H,32,37)/t18-/m1/s1
Standard InChI Key: VXJXHNMYRAHBBO-GOSISDBHSA-N
Associated Targets(Human)
BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
BMX Tchem Tyrosine-protein kinase BMX (1995 Activities)
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LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
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ERBB4 Tclin Receptor protein-tyrosine kinase erbB-4 (2748 Activities)
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TEC Tchem Tyrosine-protein kinase TEC (1891 Activities)
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TXK Tchem Tyrosine-protein kinase TXK (1590 Activities)
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FGR Tchem Tyrosine-protein kinase FGR (1748 Activities)
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BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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HCK Tclin Tyrosine-protein kinase HCK (2743 Activities)
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Blood (2950 Activities)
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Associated Targets(non-human)
Btk Tyrosine-protein kinase BTK (130 Activities)
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Rattus norvegicus (775804 Activities)
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Blood (1237 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 |
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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: 539.62 | Molecular Weight (Monoisotopic): 539.1627 | AlogP: 5.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.87 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.22 | CX Basic pKa: 0.38 | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.31 | Np Likeness Score: -1.30 |
References
| 1. Tichenor MS, Wiener JJM, Rao NL, Pooley Deckhut C, Barbay JK, Kreutter KD, Bacani GM, Wei J, Chang L, Murrey HE, Wang W, Ahn K, Huber M, Rex E, Coe KJ, Wu J, Seierstad M, Bembenek SD, Leonard KA, Lebsack AD, Venable JD, Edwards JP.. (2021) Discovery of a Potent and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase with Oral Anti-Inflammatory Activity., 12 (5.0): [PMID:34055226] [10.1021/acsmedchemlett.1c00044] |
| 2. Tichenor MS, Wiener JJM, Rao NL, Bacani GM, Wei J, Pooley Deckhut C, Barbay JK, Kreutter KD, Chang L, Clancy KW, Murrey HE, Wang W, Ahn K, Huber M, Rex E, Coe KJ, Wu J, Rui H, Sepassi K, Gaudiano M, Bekkers M, Cornelissen I, Packman K, Seierstad M, Xiouras C, Bembenek SD, Alexander R, Milligan C, Balasubramanian S, Lebsack AD, Venable JD, Philippar U, Edwards JP, Hirst G.. (2022) Discovery of JNJ-64264681: A Potent and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase., 65 (21.0): [PMID:36314537] [10.1021/acs.jmedchem.2c01026] |
Source
Source(1):