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(1S,2R,3S,4R,5S)-2,3-dihydroxy-4-[6-[2-(3-hydroxy-4-methoxy-phenyl)ethylamino]-2-isobutoxy-purin-9-yl]-N-methyl-bicyclo[3.1.0]hexane-1-carboxamide ID: ALA5202349
PubChem CID: 168292629
Max Phase: Preclinical
Molecular Formula: C26H34N6O6
Molecular Weight: 526.59
Associated Items:
Names and Identifiers Canonical SMILES: CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(OCC(C)C)nc31)[C@H](O)[C@@H]2O
Standard InChI: InChI=1S/C26H34N6O6/c1-13(2)11-38-25-30-22(28-8-7-14-5-6-17(37-4)16(33)9-14)18-23(31-25)32(12-29-18)19-15-10-26(15,24(36)27-3)21(35)20(19)34/h5-6,9,12-13,15,19-21,33-35H,7-8,10-11H2,1-4H3,(H,27,36)(H,28,30,31)/t15-,19-,20+,21+,26+/m1/s1
Standard InChI Key: WUWAIBYOOHQJEL-MRAWFPONSA-N
Molfile:
RDKit 2D
38 42 0 0 0 0 0 0 0 0999 V2000
-3.2049 1.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8723 1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6174 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7924 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5375 1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3798 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0300 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1190 1.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7405 1.7106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4449 2.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6213 2.4373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4079 1.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0996 1.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3244 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3678 0.4432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3194 -0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0560 0.3645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0389 1.6795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7535 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4681 1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1826 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 1.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6094 1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6094 0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8992 0.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1826 0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3194 -0.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6794 1.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0386 1.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2315 1.0555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8929 2.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3240 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3240 1.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0386 0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3951 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3951 -2.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1096 -2.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3194 -2.4805 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 1 0
4 5 1 0
5 1 1 0
4 6 1 6
3 7 1 6
2 8 1 6
1 8 1 6
5 9 1 1
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 9 1 0
12 14 1 0
15 14 2 0
16 15 1 0
17 16 2 0
13 17 1 0
14 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
22 21 2 0
23 22 1 0
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25 24 1 0
26 25 2 0
21 26 1 0
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2 28 1 0
30 29 1 0
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28 31 2 0
24 32 1 0
23 33 1 0
32 34 1 0
27 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Calculated Properties Molecular Weight: 526.59Molecular Weight (Monoisotopic): 526.2540AlogP: 1.26#Rotatable Bonds: 10Polar Surface Area: 163.88Molecular Species: NEUTRALHBA: 11HBD: 5#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 5#RO5 Violations (Lipinski): 2CX Acidic pKa: 10.02CX Basic pKa: 4.21CX LogP: 1.32CX LogD: 1.32Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.26Np Likeness Score: 0.17
References 1. Tosh DK, Salmaso V, Campbell RG, Rao H, Bitant A, Pottie E, Stove CP, Liu N, Gavrilova O, Gao ZG, Auchampach JA, Jacobson KA.. (2022) A3 adenosine receptor agonists containing dopamine moieties for enhanced interspecies affinity., 228 [PMID:34844790 ] [10.1016/j.ejmech.2021.113983 ]