The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
SID24708089 ID: ALA1604348
PubChem CID: 16066597
Max Phase: Preclinical
Molecular Formula: C28H49N5O7
Molecular Weight: 567.73
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CN(C)[C@@H](COC(C)(C)C)c1nnc([C@H](CC(=O)OC(C)(C)C)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1
Standard InChI: InChI=1S/C28H49N5O7/c1-26(2,3)37-17-20(32(10)11)24-31-30-23(38-24)19(16-21(34)39-27(4,5)6)29-22(35)18-12-14-33(15-13-18)25(36)40-28(7,8)9/h18-20H,12-17H2,1-11H3,(H,29,35)/t19-,20-/m0/s1
Standard InChI Key: GJLUATSDISJLDY-PMACEKPBSA-N
Molfile:
RDKit 2D
40 41 0 0 1 0 0 0 0 0999 V2000
2.2989 -2.7821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8809 -5.6212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3911 -0.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9607 0.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0899 1.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1211 -1.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3600 -0.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5603 -2.3452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5762 -3.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6907 -1.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7534 -4.4165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0098 0.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7709 -2.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7967 -3.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5008 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5569 -4.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4207 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6105 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0409 -0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1207 -4.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8511 -0.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3405 0.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0704 -0.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8199 0.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4697 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7397 -0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4447 -6.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2013 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9001 1.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5137 -5.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1896 -3.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0085 -6.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0470 -5.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8424 -6.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0454 -1.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3572 0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0114 -0.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7102 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7442 1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0560 0.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0
1 14 1 0
2 20 1 0
2 27 1 0
3 21 1 0
3 28 1 0
4 17 2 0
5 24 1 0
5 29 1 0
6 21 2 0
7 24 2 0
8 9 1 0
8 13 2 0
9 14 2 0
10 15 1 0
10 17 1 0
11 16 1 0
11 30 1 0
11 31 1 0
12 24 1 0
12 25 1 0
12 26 1 0
13 15 1 0
14 16 1 0
15 19 1 1
16 20 1 6
17 18 1 0
18 22 1 0
18 23 1 0
19 21 1 0
22 25 1 0
23 26 1 0
27 32 1 0
27 33 1 0
27 34 1 0
28 35 1 0
28 36 1 0
28 37 1 0
29 38 1 0
29 39 1 0
29 40 1 0
M END Associated Targets(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: 567.73Molecular Weight (Monoisotopic): 567.3632AlogP: 4.02#Rotatable Bonds: 9Polar Surface Area: 136.33Molecular Species: NEUTRALHBA: 10HBD: 1#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 1#RO5 Violations (Lipinski): 2CX Acidic pKa: 12.33CX Basic pKa: 6.07CX LogP: 1.72CX LogD: 1.70Aromatic Rings: 1Heavy Atoms: 40QED Weighted: 0.44Np Likeness Score: -0.96
References 1. PubChem BioAssay data set,