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ID: ALA4291436
Max Phase: Preclinical
Molecular Formula: C21H26N6O3S
Molecular Weight: 442.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2(S(C)(=O)=O)CC2)n1
Standard InChI: InChI=1S/C21H26N6O3S/c1-14-13-30-11-10-26(14)18-12-17(21(8-9-21)31(3,28)29)24-20(25-18)27-16-7-5-4-6-15(16)23-19(27)22-2/h4-7,12,14H,8-11,13H2,1-3H3,(H,22,23)/t14-/m1/s1
Standard InChI Key: KEBPTIFOURCVEJ-CQSZACIVSA-N
Associated Targets(Human)
Hepatocyte 2737 Activities
Cytochrome P450 3A4 53859 Activities
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Serine-protein kinase ATR 986 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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HERG 29587 Activities
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Serine/threonine-protein kinase mTOR 13850 Activities
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PI3-kinase p110-alpha subunit 12269 Activities
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Serine-protein kinase ATM 4198 Activities
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DNA-dependent protein kinase 1929 Activities
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LoVo 4724 Activities
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HT-29 80576 Activities
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Associated Targets(non-human)
Hepatocyte 2621 Activities
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Rattus norvegicus 775804 Activities
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Mus musculus 284745 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 |
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Mechanisms of Action
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Properties
| Molecular Weight: 442.55 | Molecular Weight (Monoisotopic): 442.1787 | AlogP: 2.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.24 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.58 | CX LogP: 2.64 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: -0.91 |
References
| 1. Foote KM, Nissink JWM, McGuire T, Turner P, Guichard S, Yates JWT, Lau A, Blades K, Heathcote D, Odedra R, Wilkinson G, Wilson Z, Wood CM, Jewsbury PJ.. (2018) Discovery and Characterization of AZD6738, a Potent Inhibitor of Ataxia Telangiectasia Mutated and Rad3 Related (ATR) Kinase with Application as an Anticancer Agent., 61 (22): [PMID:30346772] [10.1021/acs.jmedchem.8b01187] |
Source
Source(1):