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ID: ALA4868242
Max Phase: Preclinical
Molecular Formula: C23H17F2N3O3
Molecular Weight: 421.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(-c2ccc(NC(=O)c3c(F)cccc3F)cc2)cccc1-c1nn(C)c(=O)o1
Standard InChI: InChI=1S/C23H17F2N3O3/c1-13-16(5-3-6-17(13)22-27-28(2)23(30)31-22)14-9-11-15(12-10-14)26-21(29)20-18(24)7-4-8-19(20)25/h3-12H,1-2H3,(H,26,29)
Standard InChI Key: ZKAHFFVNALZECX-UHFFFAOYSA-N
Associated Targets(Human)
IL2 Tchem Interleukin-2 (144 Activities)
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)
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CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2E1 Tchem Cytochrome P450 2E1 (2174 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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NFKB2 Tchem Nuclear factor NF-kappa-B complex (2307 Activities)
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ORAI1 Tchem ORAI1/STIM1 (242 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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TNF Tclin TNF-alpha (1897 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Rattus norvegicus (775804 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 421.40 | Molecular Weight (Monoisotopic): 421.1238 | AlogP: 4.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.58 | CX Basic pKa: | CX LogP: 5.42 | CX LogD: 5.42 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -1.34 |
References
| 1. Khedkar NR, Irlapatti NR, Dadke D, Kanoje V, Shaikh Z, Karche V, Shinde V, Deshmukh G, Patil A, Jachak S, Phukan S, Kizhakinagath PA, Gholve M, Bhankhede T, Daler J, Nemade HN, Budhe S, Pareek H, Yeshodharan R, Gupta R, Kalia A, Pandey D, Wagh A, Kumar S, Patil V, Modi D, Sharma N, Ahirrao P, Mehta M, Kumar H, Nigade P, Tamane K, Mallurwar S, Kuldharan S, Pawar S, Vishwase G, Bokan S, Singh M, Naik K, Ingawale S, Shankar R, Kamalakannan P, Venugopal S, George SK, Padiya KJ, Nemmani KVS, Gundu J, Bhonde M, Narasimham L, Sindkhedkar M, Shah C, Sinha N, Sharma S, Bakhle D, Kamboj RK, Palle VP.. (2021) Discovery of a Novel Potent and Selective Calcium Release-Activated Calcium Channel Inhibitor: 2,6-Difluoro-N-(2'-methyl-3'-(4-methyl-5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-[1,1'-biphenyl]-4-yl)benzamide. Structure-Activity Relationship and Preclinical Characterization., 64 (23.0): [PMID:34843241] [10.1021/acs.jmedchem.1c01403] |
Source
Source(1):