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US8476225, 55 ID: ALA3644929
PubChem CID: 88934922
Max Phase: Preclinical
Molecular Formula: C30H42ClN7O8S
Molecular Weight: 696.23
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2cc(OC)nc(Cl)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
Standard InChI: InChI=1S/C30H42ClN7O8S/c1-6-17-14-30(17,26(41)36-47(43,44)19-11-12-19)35-24(39)20-15-37(21-13-22(45-5)33-27(31)32-21)16-38(20)25(40)23(29(2,3)4)34-28(42)46-18-9-7-8-10-18/h6,13,17-20,23H,1,7-12,14-16H2,2-5H3,(H,34,42)(H,35,39)(H,36,41)/t17-,20+,23-,30-/m1/s1
Standard InChI Key: SVANXTYKUIDZIR-ASHPUXMYSA-N
Molfile:
RDKit 2D
47 51 0 0 1 0 0 0 0 0999 V2000
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 5.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7537 5.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2149 3.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6387 6.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1543 7.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1309 6.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0175 7.5444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5096 7.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9940 6.2851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3962 8.5939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8883 8.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8760 9.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2432 8.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0788 7.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6100 7.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7395 4.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9327 4.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2257 3.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0326 3.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6225 6.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8164 6.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0079 7.8729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8859 9.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1215 9.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 8.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5540 6.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7451 6.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2709 10.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0770 10.5807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1482 11.6774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 13.0464 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8312 12.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3393 13.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4105 14.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 14.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5078 15.6823 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
7 8 1 0
7 9 2 0
9 3 1 0
5 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 10 1 0
13 15 1 0
15 16 2 0
15 17 1 0
17 18 1 6
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 22 1 0
17 27 1 0
27 28 1 0
27 29 1 0
27 30 1 0
12 31 1 6
31 32 2 0
31 33 1 0
34 33 1 6
34 35 1 0
35 36 1 0
36 34 1 0
36 37 1 1
37 38 2 0
34 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 2 0
42 44 2 0
42 45 1 0
45 46 1 0
46 47 1 0
47 45 1 0
M END 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
Calculated Properties Molecular Weight: 696.23Molecular Weight (Monoisotopic): 695.2504AlogP: 1.87#Rotatable Bonds: 11Polar Surface Area: 189.23Molecular Species: ACIDHBA: 11HBD: 3#RO5 Violations: 2HBA (Lipinski): 15HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 3.77CX Basic pKa: 2.92CX LogP: 2.86CX LogD: 2.27Aromatic Rings: 1Heavy Atoms: 47QED Weighted: 0.23Np Likeness Score: -0.31
References 1. (2013) Antiviral compounds,