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ID: ALA4776609
Max Phase: Preclinical
Molecular Formula: C35H39N11O2
Molecular Weight: 645.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3c(N)c(C(N)=O)c4nc5ccc(NCCCN)cc5nc43)cc2)cc1
Standard InChI: InChI=1S/C35H39N11O2/c1-20-6-11-24(12-7-20)46-28(19-27(44-46)35(2,3)4)43-34(48)40-21-8-13-23(14-9-21)45-31(37)29(32(38)47)30-33(45)42-26-18-22(39-17-5-16-36)10-15-25(26)41-30/h6-15,18-19,39H,5,16-17,36-37H2,1-4H3,(H2,38,47)(H2,40,43,48)
Standard InChI Key: PQULHQCNCFPICR-UHFFFAOYSA-N
Associated Targets(Human)
ABL2 Tchem Tyrosine-protein kinase ABL2 (1851 Activities)
PRKDC Tchem DNA-dependent protein kinase (1929 Activities)
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LYN Tclin Tyrosine-protein kinase Lyn (4251 Activities)
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ERLIN2 Tbio Erlin-2 (1 Activities)
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YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)
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BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
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CSK Tchem Tyrosine-protein kinase CSK (2395 Activities)
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AGK Tbio Acylglycerol kinase, mitochondrial (19 Activities)
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CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)
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NME1 Tbio Nucleoside diphosphate kinase 1 (12 Activities)
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GK Tbio Glycerol kinase (6 Activities)
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PDXK Tbio Pyridoxal kinase (263 Activities)
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NME2 Tbio Nucleoside diphosphate kinase 2 (168 Activities)
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PI4KA Tchem PI4-kinase alpha subunit (184 Activities)
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SQSTM1 Tbio Sequestosome-1 (7 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: 645.77 | Molecular Weight (Monoisotopic): 645.3288 | AlogP: 5.45 | #Rotatable Bonds: 9 |
| Polar Surface Area: 196.82 | Molecular Species: BASE | HBA: 10 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 11.56 | CX Basic pKa: 9.81 | CX LogP: 5.17 | CX LogD: 2.97 |
| Aromatic Rings: 6 | Heavy Atoms: 48 | QED Weighted: 0.11 | Np Likeness Score: -1.60 |
References
| 1. Unzue, Andrea, Jessen-Trefzer, Claudia, Spiliotopoulos, Dimitrios, Gaudio, Eugenio, Tarantelli, Chiara, Dong, Jing, Zhao, Hongtao, Pachmayr, Johanna, Zahler, Stefan, Bernasconi, Elena, Sartori, Giulio, Cascione, Luciano, Bertoni, Francesco, Sledz, Pawel, Caflisch, Amedeo, Nevado, Cristina. (2020) Understanding the mechanism of action of pyrrolo[3,2-b]quinoxaline-derivatives as kinase inhibitors, 11 (6): [PMID:33479666] [10.1039/d0md00049c] |
Source
Source(1):