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ID: ALA4636475
Max Phase: Preclinical
Molecular Formula: C21H22N6O4S
Molecular Weight: 454.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
Standard InChI: InChI=1S/C21H22N6O4S/c1-26-16-8-6-5-7-14(16)20(28)27(2)17-12-22-21(24-19(17)26)23-15-10-9-13(11-18(15)31-3)25-32(4,29)30/h5-12,25H,1-4H3,(H,22,23,24)
Standard InChI Key: ISCJKSNXTHTNBW-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase DCLK1 1025 Activities
Mitogen-activated protein kinase 7 929 Activities
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Leucine-rich repeat serine/threonine-protein kinase 2 6390 Activities
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Bromodomain-containing protein 4 13122 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: 454.51 | Molecular Weight (Monoisotopic): 454.1423 | AlogP: 2.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 116.76 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.57 | CX Basic pKa: 3.32 | CX LogP: 1.62 | CX LogD: 1.62 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: -1.32 |
References
| 1. Ferguson FM, Liu Y, Harshbarger W, Huang L, Wang J, Deng X, Capuzzi SJ, Muratov EN, Tropsha A, Muthuswamy S, Westover KD, Gray NS.. (2020) Synthesis and Structure-Activity Relationships of DCLK1 Kinase Inhibitors Based on a 5,11-Dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one Scaffold., 63 (14): [PMID:32530623] [10.1021/acs.jmedchem.0c00596] |
Source
Source(1):