ID: ALA115263
Chembl Id: CHEMBL115263
PubChem CID: 10439082
Max Phase: Preclinical
Molecular Formula: C30H36F3N5O7
Molecular Weight: 635.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1
Standard InChI: InChI=1S/C30H36F3N5O7/c31-30(32,33)23-8-2-1-6-20(23)19-12-10-18(11-13-19)16-22-21(27(41)38-44)7-5-15-45-29(43)35-14-4-3-9-24(37-26(22)40)28(42)36-17-25(34)39/h1-2,6,8,10-13,21-22,24,44H,3-5,7,9,14-17H2,(H2,34,39)(H,35,43)(H,36,42)(H,37,40)(H,38,41)/t21-,22+,24-/m0/s1
Standard InChI Key: SOPDPCOBVSOXIM-ZDXQCDESSA-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: 635.64 | Molecular Weight (Monoisotopic): 635.2567 | AlogP: 2.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 188.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.86 | CX Basic pKa: | CX LogP: 1.81 | CX LogD: 1.79 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.20 | Np Likeness Score: -0.24 |
| 1. Xue CB, He X, Corbett RL, Roderick J, Wasserman ZR, Liu RQ, Jaffee BD, Covington MB, Qian M, Trzaskos JM, Newton RC, Magolda RL, Wexler RR, Decicco CP.. (2001) Discovery of macrocyclic hydroxamic acids containing biphenylmethyl derivatives at P1', a series of selective TNF-alpha converting enzyme inhibitors with potent cellular activity in the inhibition of TNF-alpha release., 44 (21): [PMID:11585440] [10.1021/jm0155502] |
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