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ID: ALA3797874
Max Phase: Preclinical
Molecular Formula: C26H33N7O3
Molecular Weight: 491.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)Oc1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1
Standard InChI: InChI=1S/C26H33N7O3/c1-32(2)25(35)36-18-7-5-6-17(14-18)30-24(34)26(15-27)10-12-33(13-11-26)23-21-19-8-3-4-9-20(19)31-22(21)28-16-29-23/h5-7,14,16H,3-4,8-13,15,27H2,1-2H3,(H,30,34)(H,28,29,31)
Standard InChI Key: XSRLKVPNDGGLCH-UHFFFAOYSA-N
Associated Targets(Human)
LIMK2 Tchem LIM domain kinase 2 (949 Activities)
LIMK1 Tchem LIM domain kinase 1 (2329 Activities)
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ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)
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PRKACA Tchem cAMP-dependent protein kinase alpha-catalytic subunit (3475 Activities)
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SIK2 Tchem Serine/threonine-protein kinase SIK2 (1467 Activities)
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RPS6KA6 Tchem Ribosomal protein S6 kinase alpha 6 (2027 Activities)
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PRKACB Tchem cAMP-dependent protein kinase (PKA) (929 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 491.60 | Molecular Weight (Monoisotopic): 491.2645 | AlogP: 3.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 129.47 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.35 | CX Basic pKa: 9.16 | CX LogP: 2.83 | CX LogD: 1.07 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.50 | Np Likeness Score: -1.09 |
References
| 1. Alen J, Bourin A, Boland S, Geraets J, Schroeders P, Defert O. (2016) Tetrahydro-pyrimido-indoles as selective LIMK inhibitors: synthesis, selectivity profiling and structureactivity studies, 7 (3): [10.1039/C5MD00473J] |
| 2. Manetti F.. (2018) Recent advances in the rational design and development of LIM kinase inhibitors are not enough to enter clinical trials., 155 [PMID:29908439] [10.1016/j.ejmech.2018.06.016] |
Source
Source(1):