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SID56320976 ID: ALA1601795
PubChem CID: 24981436
Max Phase: Preclinical
Molecular Formula: C26H25F3N2O6
Molecular Weight: 404.47
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C24H24N2O4.C2HF3O2/c1-25-21(27)18-19(22(25)28)24(23(29)30-2)13-6-14-26(24)20(18)17-11-9-16(10-12-17)15-7-4-3-5-8-15;3-2(4,5)1(6)7/h3-5,7-12,18-20H,6,13-14H2,1-2H3;(H,6,7)/t18-,19-,20-,24+;/m1./s1
Standard InChI Key: NFSHUPJCWSOJMQ-FLXNGQRPSA-N
Molfile:
RDKit 2D
39 42 0 0 0 0 0 0 0 0999 V2000
6.6595 2.9940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8699 2.9062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9725 0.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3004 2.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6173 0.8117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2025 1.5963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3624 1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5374 1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2824 0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9499 0.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8699 2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4574 0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1074 2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0298 2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9499 -0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4423 0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6972 1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6643 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2354 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4179 1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6643 -1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2354 -1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9499 -2.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4045 3.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9499 -2.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6643 -3.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2354 -3.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6643 -4.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2354 -4.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9499 -4.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9734 -0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8464 2.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1786 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3536 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3536 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8839 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8839 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3536 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4714 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0
1 24 1 0
2 11 2 0
3 12 2 0
4 13 2 0
5 7 1 0
5 10 1 0
5 16 1 0
6 11 1 0
6 12 1 0
6 20 1 0
7 8 1 0
7 13 1 1
7 14 1 0
8 9 1 0
8 11 1 0
9 10 1 0
9 12 1 0
10 15 1 6
14 17 1 0
15 18 2 0
15 19 1 0
16 17 1 0
18 21 1 0
19 22 2 0
21 23 2 0
22 23 1 0
23 25 1 0
25 26 2 0
25 27 1 0
26 28 1 0
27 29 2 0
28 30 2 0
29 30 1 0
9 31 1 1
8 32 1 1
33 38 1 0
34 38 1 0
35 38 1 0
36 39 2 0
37 39 1 0
38 39 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 404.47Molecular Weight (Monoisotopic): 404.1736AlogP: 2.65#Rotatable Bonds: 3Polar Surface Area: 66.92Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 7.92CX LogP: 2.73CX LogD: 2.10Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.58Np Likeness Score: 0.37
References 1. PubChem BioAssay data set,