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ID: ALA5085753
Max Phase: Preclinical
Molecular Formula: C42H49N9O3
Molecular Weight: 727.91
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(C(=O)N6CC7(CN(C)C7)C6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
Standard InChI: InChI=1S/C42H49N9O3/c1-5-27-8-7-9-28(6-2)37(27)51-19-18-49-22-30(20-34(49)40(51)53)36-32-12-15-43-38(32)46-41(45-36)44-33-11-10-31(21-35(33)54-4)48-16-13-29(14-17-48)39(52)50-25-42(26-50)23-47(3)24-42/h7-12,15,20-22,29H,5-6,13-14,16-19,23-26H2,1-4H3,(H2,43,44,45,46)
Standard InChI Key: BNSPEWBMGVWZFC-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity protein kinase TTK 2978 Activities
Serine/threonine-protein kinase Chk2 4015 Activities
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Leucine-rich repeat serine/threonine-protein kinase 2 6390 Activities
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CAL-51 262 Activities
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Cytochrome P450 3A4 53859 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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MAP kinase-activated protein kinase 3 2212 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Testis-specific serine/threonine-protein kinase 2 1720 Activities
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Testis-specific serine/threonine-protein kinase 1 2038 Activities
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Cytochrome P450 2C8 1492 Activities
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HERG 29587 Activities
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Neurokinin 1 receptor 6273 Activities
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Neurokinin 2 receptor 3341 Activities
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Muscarinic acetylcholine receptor M1 12690 Activities
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Muscarinic acetylcholine receptor M3 7750 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: 727.91 | Molecular Weight (Monoisotopic): 727.3958 | AlogP: 5.95 | #Rotatable Bonds: 9 |
| Polar Surface Area: 114.86 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.65 | CX Basic pKa: 7.48 | CX LogP: 5.78 | CX LogD: 5.43 |
| Aromatic Rings: 5 | Heavy Atoms: 54 | QED Weighted: 0.19 | Np Likeness Score: -0.94 |
References
| 1. Elsner J, Cashion D, Robinson D, Bahmanyar S, Tehrani L, Fultz KE, Narla RK, Peng X, Tran T, Apuy J, LeBrun L, Leftheris K, Boylan JF, Zhu D, Riggs JR.. (2021) Structure-Guided Optimization Provides a Series of TTK Protein Inhibitors with Potent Antitumor Activity., 64 (17.0): [PMID:34459599] [10.1021/acs.jmedchem.1c00635] |
Source
Source(1):