ID: ALA417559
Chembl Id: CHEMBL417559
PubChem CID: 482211
Max Phase: Preclinical
Molecular Formula: C43H56N6O14S
Molecular Weight: 913.02
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C43H56N6O14S/c1-24(50)44-31(22-35(55)56)41(60)45-29(18-20-34(53)54)39(58)49-37(36(26-13-7-3-8-14-26)27-15-9-4-10-16-27)42(61)46-28(17-19-33(51)52)38(57)47-30(21-25-11-5-2-6-12-25)40(59)48-32(23-64)43(62)63/h3-4,7-10,13-16,25,28-32,36-37,64H,2,5-6,11-12,17-23H2,1H3,(H,44,50)(H,45,60)(H,46,61)(H,47,57)(H,48,59)(H,49,58)(H,51,52)(H,53,54)(H,55,56)(H,62,63)/t28-,29-,30-,31-,32-,37-/m0/s1
Standard InChI Key: UJAUCRPOZPWCGV-XJJOYFJPSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 913.02 | Molecular Weight (Monoisotopic): 912.3575 | AlogP: 0.94 | #Rotatable Bonds: 26 |
| Polar Surface Area: 323.80 | Molecular Species: ACID | HBA: 11 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.23 | CX Basic pKa: ┄ | CX LogP: 0.54 | CX LogD: -12.36 |
| Aromatic Rings: 2 | Heavy Atoms: 64 | QED Weighted: 0.06 | Np Likeness Score: 0.21 |
| 1. Johansson A, Hubatsch I, Akerblom E, Lindeberg G, Winiwarter S, Danielson UH, Hallberg A.. (2001) Inhibition of hepatitis C virus NS3 protease activity by product-based peptides is dependent on helicase domain., 11 (2): [PMID:11206459] [10.1016/s0960-894x(00)00625-9] |
| 2. Leung D, Abbenante G, Fairlie DP.. (2000) Protease inhibitors: current status and future prospects., 43 (3): [PMID:10669559] [10.1021/jm990412m] |
| 3. Narjes F, Koehler KF, Koch U, Gerlach B, Colarusso S, Steinkühler C, Brunetti M, Altamura S, De Francesco R, Matassa VG.. (2002) A designed P1 cysteine mimetic for covalent and non-covalent inhibitors of HCV NS3 protease., 12 (4): [PMID:11844705] [10.1016/s0960-894x(01)00842-3] |
| 4. Gordon CP, Keller PA.. (2005) Control of hepatitis C: a medicinal chemistry perspective., 48 (1): [PMID:15633995] [10.1021/jm0400101] |
| 5. Meanwell NA.. (2011) Synopsis of some recent tactical application of bioisosteres in drug design., 54 (8): [PMID:21413808] [10.1021/jm1013693] |
| 6. Meanwell NA.. (2018) Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design., 61 (14): [PMID:29400967] [10.1021/acs.jmedchem.7b01788] |
| 7. Mei H, Han J, Klika KD, Izawa K, Sato T, Meanwell NA, Soloshonok VA.. (2020) Applications of fluorine-containing amino acids for drug design., 186 [PMID:31740056] [10.1016/j.ejmech.2019.111826] |
| 8. Meanwell NA.. (2016) 2015 Philip S. Portoghese Medicinal Chemistry Lectureship. Curing Hepatitis C Virus Infection with Direct-Acting Antiviral Agents: The Arc of a Medicinal Chemistry Triumph., 59 (16): [PMID:27501244] [10.1021/acs.jmedchem.6b00915] |
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