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ID: ALA523129
Max Phase: Preclinical
Molecular Formula: C21H15ClF3N5O3
Molecular Weight: 477.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)[nH]c2c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccnc21
Standard InChI: InChI=1S/C21H15ClF3N5O3/c1-30-18-17(29-20(30)32)16(8-9-26-18)33-13-5-2-11(3-6-13)27-19(31)28-12-4-7-15(22)14(10-12)21(23,24)25/h2-10H,1H3,(H,29,32)(H2,27,28,31)
Standard InChI Key: MNCDHOPLKWNXCF-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase B-raf 11587 Activities
Associated Targets(non-human)
Muscle 539 Activities
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Plasma 6361 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: 477.83 | Molecular Weight (Monoisotopic): 477.0816 | AlogP: 5.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.49 | CX Basic pKa: 2.77 | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.37 | Np Likeness Score: -1.43 |
References
| 1. Niculescu-Duvaz D, Gaulon C, Dijkstra HP, Niculescu-Duvaz I, Zambon A, Ménard D, Suijkerbuijk BM, Nourry A, Davies L, Manne H, Friedlos F, Ogilvie L, Hedley D, Whittaker S, Kirk R, Gill A, Taylor RD, Raynaud FI, Moreno-Farre J, Marais R, Springer CJ.. (2009) Pyridoimidazolones as novel potent inhibitors of v-Raf murine sarcoma viral oncogene homologue B1 (BRAF)., 52 (8): [PMID:19323560] [10.1021/jm801509w] |
Source
Source(1):