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ID: ALA4875238
Max Phase: Preclinical
Molecular Formula: C19H22ClN7OS2
Molecular Weight: 464.02
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)csc3Cl)s2)cc(N2CCN(C)CC2)n1
Standard InChI: InChI=1S/C19H22ClN7OS2/c1-11-10-29-17(20)16(11)25-18(28)13-9-21-19(30-13)24-14-8-15(23-12(2)22-14)27-6-4-26(3)5-7-27/h8-10H,4-7H2,1-3H3,(H,25,28)(H,21,22,23,24)
Standard InChI Key: DFZKXFCZKLBBRG-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase SIK1 1440 Activities
Serine/threonine-protein kinase SIK2 1467 Activities
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Serine/threonine-protein kinase SIK3 566 Activities
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Nuclear factor NF-kappa-B complex 2307 Activities
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Histone deacetylase 4 2328 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: 464.02 | Molecular Weight (Monoisotopic): 463.1016 | AlogP: 4.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.28 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.52 | CX Basic pKa: 7.33 | CX LogP: 4.24 | CX LogD: 4.13 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -2.22 |
References
| 1. (2020) Heterocyclic kinase inhibitors and uses thereof, |
Source
Source(1):