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ID: ALA4872086
PubChem CID: 67517275
Max Phase: Preclinical
Molecular Formula: C24H19F2N3O3
Molecular Weight: 435.43
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCn1nc(-c2ccc(C)c(-c3ccc(NC(=O)c4c(F)cccc4F)cc3)c2)oc1=O
Standard InChI: InChI=1S/C24H19F2N3O3/c1-3-29-24(31)32-23(28-29)16-8-7-14(2)18(13-16)15-9-11-17(12-10-15)27-22(30)21-19(25)5-4-6-20(21)26/h4-13H,3H2,1-2H3,(H,27,30)
Standard InChI Key: OWPMRXOYWPQBNY-UHFFFAOYSA-N
Molfile:
RDKit 2D 32 35 0 0 0 0 0 0 0 0999 V2000 15.0771 -11.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7801 -11.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4950 -11.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1939 -11.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1820 -12.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4670 -12.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7682 -12.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3664 -11.4969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0932 -10.2847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0533 -12.7358 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 16.5070 -10.3032 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.9884 -9.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7033 -8.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4063 -9.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3902 -9.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6753 -10.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9764 -9.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2895 -8.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3014 -7.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5985 -7.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8877 -7.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8716 -8.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5746 -9.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0164 -7.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4178 -8.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1608 -8.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0609 -9.7862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2585 -9.9455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8633 -9.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0510 -9.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9140 -10.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1016 -10.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 2 7 2 0 1 8 2 0 1 9 1 0 7 10 1 0 3 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 12 17 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 18 23 2 0 12 18 1 0 19 24 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 25 29 1 0 29 30 2 0 31 32 1 0 28 31 1 0 22 26 1 0 9 15 1 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
Molecular Weight: 435.43 | Molecular Weight (Monoisotopic): 435.1394 | AlogP: 5.03 | #Rotatable Bonds: 5 |
Polar Surface Area: 77.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 13.58 | CX Basic pKa: ┄ | CX LogP: 5.78 | CX LogD: 5.78 |
Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -1.65 |
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] |
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