ID: ALA497985
Chembl Id: CHEMBL497985
PubChem CID: 44580539
Max Phase: Preclinical
Molecular Formula: C20H26F3N5O3
Molecular Weight: 441.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
Standard InChI: InChI=1S/C20H26F3N5O3/c1-26-12-19(4-5-19)10-14(17(29)25-31)16(26)18(30)28-8-6-27(7-9-28)15-3-2-13(11-24-15)20(21,22)23/h2-3,11,14,16,31H,4-10,12H2,1H3,(H,25,29)/t14-,16-/m0/s1
Standard InChI Key: HJNKYGBTSGQBDU-HOCLYGCPSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 441.45 | Molecular Weight (Monoisotopic): 441.1988 | AlogP: 1.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.88 | CX Basic pKa: 7.56 | CX LogP: 1.01 | CX LogD: 0.79 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -0.97 |
| 1. Georgiadis D, Yiotakis A.. (2008) Specific targeting of metzincin family members with small-molecule inhibitors: progress toward a multifarious challenge., 16 (19): [PMID:18790648] [10.1016/j.bmc.2008.08.058] |
| 2. Mahasenan KV, Ding D, Gao M, Nguyen TT, Suckow MA, Schroeder VA, Wolter WR, Chang M, Mobashery S.. (2018) In Search of Selectivity in Inhibition of ADAM10., 9 (7): [PMID:30034605] [10.1021/acsmedchemlett.8b00163] |
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