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ID: ALA2440742
Max Phase: Preclinical
Molecular Formula: C20H18FN3O
Molecular Weight: 335.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(N)c1ccc(C(=O)Nc2ccncc2)cc1-c1ccc(F)cc1
Standard InChI: InChI=1S/C20H18FN3O/c1-13(22)18-7-4-15(20(25)24-17-8-10-23-11-9-17)12-19(18)14-2-5-16(21)6-3-14/h2-13H,22H2,1H3,(H,23,24,25)
Standard InChI Key: JJNXXPMAFUVGRU-UHFFFAOYSA-N
Associated Targets(Human)
Plasma 7708 Activities
Rho-associated protein kinase 2 6206 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: 335.38 | Molecular Weight (Monoisotopic): 335.1434 | AlogP: 4.16 | #Rotatable Bonds: 4 |
| 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: | CX Basic pKa: 9.58 | CX LogP: 3.18 | CX LogD: 1.05 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -1.33 |
References
| 1. Boland S, Defert O, Alen J, Bourin A, Castermans K, Kindt N, Boumans N, Panitti L, Van de Velde S, Stalmans I, Leysen D.. (2013) 3-[2-(Aminomethyl)-5-[(pyridin-4-yl)carbamoyl]phenyl] benzoates as soft ROCK inhibitors., 23 (23): [PMID:24119557] [10.1016/j.bmcl.2013.09.040] |
Source
Source(1):