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ID: ALA3613623
Max Phase: Preclinical
Molecular Formula: C25H32N6O3
Molecular Weight: 464.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]c(C)c(C)c34)CC2)c1
Standard InChI: InChI=1S/C25H32N6O3/c1-16-17(2)28-21-20(16)22(27-15-26-21)31-11-9-25(10-12-31,14-30(3)4)24(33)29-19-8-6-7-18(13-19)23(32)34-5/h6-8,13,15H,9-12,14H2,1-5H3,(H,29,33)(H,26,27,28)
Standard InChI Key: RKAKGPYRNHXPDK-UHFFFAOYSA-N
Associated Targets(Human)
LIMK1 Tchem LIM domain kinase 1 (2329 Activities)
LIMK2 Tchem LIM domain kinase 2 (949 Activities)
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ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)
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PRKACB Tchem cAMP-dependent protein kinase (PKA) (929 Activities)
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AKT1 Tchem Serine/threonine-protein kinase AKT (9192 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: 464.57 | Molecular Weight (Monoisotopic): 464.2536 | AlogP: 3.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.45 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.40 | CX Basic pKa: 9.74 | CX LogP: 3.43 | CX LogD: 1.09 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.54 | Np Likeness Score: -1.11 |
References
| 1. Boland S, Bourin A, Alen J, Geraets J, Schroeders P, Castermans K, Kindt N, Boumans N, Panitti L, Vanormelingen J, Fransen S, Van de Velde S, Defert O.. (2015) Design, synthesis and biological characterization of selective LIMK inhibitors., 25 (18): [PMID:26233434] [10.1016/j.bmcl.2015.07.009] |
| 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):