| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA537850
Max Phase: Preclinical
Molecular Formula: C21H37Cl2N3O
Molecular Weight: 345.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1.Cl.Cl
Standard InChI: InChI=1S/C21H35N3O.2ClH/c1-2-3-4-5-6-7-8-20(22)17-9-11-18(12-10-17)21(25)24-19-13-15-23-16-14-19;;/h13-18,20H,2-12,22H2,1H3,(H,23,24,25);2*1H/t17?,18?,20-;;/m1../s1
Standard InChI Key: PUTXOPSXBZOGGG-IVWVRKPFSA-N
Associated Targets(Human)
Rho-associated protein kinase 137 Activities
Associated Targets(non-human)
NG108-15 132 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 345.53 | Molecular Weight (Monoisotopic): 345.2780 | AlogP: 4.90 | #Rotatable Bonds: 10 |
| Polar Surface Area: 68.01 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.44 | CX Basic pKa: 10.49 | CX LogP: 4.53 | CX LogD: 1.77 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -0.74 |
References
| 1. Gingras K, Avedissian H, Thouin E, Boulanger V, Essagian C, McKerracher L, Lubell WD.. (2004) Synthesis and evaluation of 4-(1-aminoalkyl)-N-(4-pyridyl)cyclohexanecarboxamides as Rho kinase inhibitors and neurite outgrowth promoters., 14 (19): [PMID:15341954] [10.1016/j.bmcl.2004.07.025] |
Source
Source(1):