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ID: ALA1801191
Max Phase: Preclinical
Molecular Formula: C18H17ClF3N5O2
Molecular Weight: 427.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1CN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4OC(F)(F)F)nc23)C1
Standard InChI: InChI=1S/C18H17ClF3N5O2/c1-9-15-10(2)27(13-5-4-11(19)6-14(13)29-18(20,21)22)25-16(15)17(24-23-9)26-7-12(8-26)28-3/h4-6,12H,7-8H2,1-3H3
Standard InChI Key: IFQQMOIAYOMMPI-UHFFFAOYSA-N
Associated Targets(Human)
KCNH2 Tclin HERG (29587 Activities)
CACNA2D1 Tclin Voltage-gated calcium channel alpha2/delta subunit 1 (266 Activities)
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CACNA2D2 Tclin Voltage-gated calcium channel alpha2/delta subunit 2 (37 Activities)
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Associated Targets(non-human)
Liver microsomes (8692 Activities)
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Rattus norvegicus (775804 Activities)
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Blood (1237 Activities)
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Brain (4256 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: 427.81 | Molecular Weight (Monoisotopic): 427.1023 | AlogP: 3.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.30 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.67 | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -1.62 |
References
| 1. Myatt JW, Healy MP, Bravi GS, Billinton A, Johnson CN, Matthews KL, Jandu KS, Meng W, Hersey A, Livermore DG, Douault CB, Witherington J, Bit RA, Rowedder JE, Brown JD, Clayton NM.. (2010) Pyrazolopyridazine alpha-2-delta-1 ligands for the treatment of neuropathic pain., 20 (15): [PMID:20566291] [10.1016/j.bmcl.2010.05.026] |
Source
Source(1):