ID: ALA4475961
Chembl Id: CHEMBL4475961
PubChem CID: 90480064
Max Phase: Preclinical
Molecular Formula: C22H20N2O3
Molecular Weight: 360.41
Molecule Type: Unknown
Associated Items:
Canonical SMILES: NCc1cccc(-c2cccc(C(=O)Nc3ccccc3CC(=O)O)c2)c1
Standard InChI: InChI=1S/C22H20N2O3/c23-14-15-5-3-7-16(11-15)17-8-4-9-19(12-17)22(27)24-20-10-2-1-6-18(20)13-21(25)26/h1-12H,13-14,23H2,(H,24,27)(H,25,26)
Standard InChI Key: VEQODTWEXCBUAZ-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 360.41 | Molecular Weight (Monoisotopic): 360.1474 | AlogP: 3.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.42 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.77 | CX Basic pKa: 9.24 | CX LogP: 1.21 | CX LogD: 1.21 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.62 | Np Likeness Score: -0.87 |
| 1. Karki RG, Powers J, Mainolfi N, Anderson K, Belanger DB, Liu D, Ji N, Jendza K, Gelin CF, Mac Sweeney A, Solovay C, Delgado O, Crowley M, Liao SM, Argikar UA, Flohr S, La Bonte LR, Lorthiois EL, Vulpetti A, Brown A, Long D, Prentiss M, Gradoux N, de Erkenez A, Cumin F, Adams C, Jaffee B, Mogi M.. (2019) Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway., 62 (9): [PMID:30995036] [10.1021/acs.jmedchem.9b00271] |
| 2. Lorthiois E, Roache J, Barnes-Seeman D, Altmann E, Hassiepen U, Turner G, Duvadie R, Hornak V, Karki RG, Schiering N, Weihofen WA, Perruccio F, Calhoun A, Fazal T, Dedic D, Durand C, Dussauge S, Fettis K, Tritsch F, Dentel C, Druet A, Liu D, Kirman L, Lachal J, Namoto K, Bevan D, Mo R, Monnet G, Muller L, Zessis R, Huang X, Lindsley L, Currie T, Chiu YH, Fridrich C, Delgado P, Wang S, Hollis-Symynkywicz M, Berghausen J, Williams E, Liu H, Liang G, Kim H, Hoffmann P, Hein A, Ramage P, D'Arcy A, Harlfinger S, Renatus M, Ruedisser S, Feldman D, Elliott J, Sedrani R, Maibaum J, Adams CM.. (2020) Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach., 63 (15): [PMID:32551603] [10.1021/acs.jmedchem.0c00279] |
| 3. Velcicky J,Wilcken R,Cotesta S,Janser P,Schlapbach A,Wagner T,Piechon P,Villard F,Bouhelal R,Piller F,Harlfinger S,Stringer R,Fehlmann D,Kaupmann K,Littlewood-Evans A,Haffke M,Gommermann N. (2020) Discovery and Optimization of Novel SUCNR1 Inhibitors: Design of Zwitterionic Derivatives with a Salt Bridge for the Improvement of Oral Exposure., 63 (17): [PMID:32856916] [10.1021/acs.jmedchem.0c01020] |
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