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(3S,6S)-3-isobutyl-1-isopentyl-6-methyl-10-(3-phenylpropyl)-1,4,7,10-tetraazacyclopentadecane-2,5,9-trione ID: ALA4757447
PubChem CID: 162656349
Max Phase: Preclinical
Molecular Formula: C30H50N4O3
Molecular Weight: 514.76
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)CCN1CCCCCN(CCCc2ccccc2)C(=O)CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C1=O
Standard InChI: InChI=1S/C30H50N4O3/c1-23(2)16-20-34-18-11-7-10-17-33(19-12-15-26-13-8-6-9-14-26)28(35)22-31-25(5)29(36)32-27(30(34)37)21-24(3)4/h6,8-9,13-14,23-25,27,31H,7,10-12,15-22H2,1-5H3,(H,32,36)/t25-,27-/m0/s1
Standard InChI Key: LKAIGOLECVUYJT-BDYUSTAISA-N
Molfile:
RDKit 2D
37 38 0 0 0 0 0 0 0 0999 V2000
41.9698 -13.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.7870 -13.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.1956 -14.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43.1956 -12.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5612 -12.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42.7870 -12.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.1956 -11.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.9698 -12.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5612 -14.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.7646 -14.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.5500 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.1278 -15.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.9132 -16.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.6190 -16.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.3247 -16.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43.0305 -16.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.0295 -17.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.9839 -14.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.1944 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.6124 -15.7660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43.7633 -16.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.9832 -15.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.5610 -13.8214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.9751 -13.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1862 -13.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.6073 -13.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8183 -13.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8173 -12.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.1101 -17.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.3199 -17.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.1053 -18.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3151 -18.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.7410 -17.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9514 -18.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7361 -18.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3165 -19.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1038 -19.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 6
1 5 2 0
4 6 1 0
6 7 1 0
6 8 1 0
1 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 21 1 0
3 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
19 22 1 6
18 23 2 0
9 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
15 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 32 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 514.76Molecular Weight (Monoisotopic): 514.3883AlogP: 4.02#Rotatable Bonds: 9Polar Surface Area: 81.75Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 11.73CX Basic pKa: 4.20CX LogP: 4.25CX LogD: 4.25Aromatic Rings: 1Heavy Atoms: 37QED Weighted: 0.52Np Likeness Score: 0.13
References 1. Shimizu T,Takahashi N,Huber VJ,Asawa Y,Ueda H,Yoshimori A,Muramatsu Y,Seimiya H,Kouji H,Nakamura H,Oguri H. (2021) Design and synthesis of 14 and 15-membered macrocyclic scaffolds exhibiting inhibitory activities of hypoxia-inducible factor 1α., 30 [PMID:33360196 ] [10.1016/j.bmc.2020.115949 ]