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ID: ALA5278707
Max Phase: Preclinical
Molecular Formula: C23H21FN4O2
Molecular Weight: 404.45
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1)N1Cc2ccc(F)cc2C1
Standard InChI: InChI=1S/C23H21FN4O2/c24-17-8-5-15-12-28(13-16(15)11-17)23(30)25-18-9-6-14(7-10-18)21-19-3-1-2-4-20(19)22(29)27-26-21/h5-11H,1-4,12-13H2,(H,25,30)(H,27,29)
Standard InChI Key: LAIYLGVPZPZFRQ-UHFFFAOYSA-N
Associated Targets(Human)
Rho-associated protein kinase 2 6206 Activities
Nicotinamide phosphoribosyltransferase 3221 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: | 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: 404.45 | Molecular Weight (Monoisotopic): 404.1649 | AlogP: 4.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.87 | CX Basic pKa: | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -1.70 |
References
| 1. Feng Y, LoGrasso PV, Defert O, Li R.. (2016) Rho Kinase (ROCK) Inhibitors and Their Therapeutic Potential., 59 (6): [PMID:26486225] [10.1021/acs.jmedchem.5b00683] |
Source
Source(1):