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4-Amino-N-[5-amino-4-(3-amino-6-aminomethyl-tetrahydro-pyran-2-yloxy)-2-(4-amino-3,5-dihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-3-hydroxy-cyclohexyl]-butyramide ID: ALA196842
PubChem CID: 44401935
Max Phase: Preclinical
Molecular Formula: C22H44N6O8
Molecular Weight: 520.63
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: NCCCC(=O)NC1CC(N)C(OC2OC(CN)CCC2N)C(O)C1C1OC(CO)C(O)C(N)C1O
Standard InChI: InChI=1S/C22H44N6O8/c23-5-1-2-14(30)28-12-6-11(26)20(36-22-10(25)4-3-9(7-24)34-22)18(32)15(12)21-19(33)16(27)17(31)13(8-29)35-21/h9-13,15-22,29,31-33H,1-8,23-27H2,(H,28,30)
Standard InChI Key: NAILEANPBFKGND-UHFFFAOYSA-N
Molfile:
RDKit 2D
36 38 0 0 0 0 0 0 0 0999 V2000
4.7000 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0667 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6625 1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2500 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3292 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4375 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5167 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1042 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1042 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5375 1.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3500 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6542 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9792 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9792 1.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8250 -0.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3542 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7542 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2250 0.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1667 -1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3250 1.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4292 0.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6292 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2917 -0.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4667 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9042 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4667 3.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7792 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3042 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0042 0.5833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1667 -3.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4917 2.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0750 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1917 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9792 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2667 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 5 1 0
5 1 1 0
6 2 1 0
7 6 1 0
8 1 1 0
9 7 1 0
10 4 1 0
11 10 1 0
12 3 1 0
13 14 1 0
14 8 1 0
15 11 1 0
16 8 1 0
17 16 1 0
18 11 1 0
19 7 1 0
20 17 2 0
21 5 1 0
22 6 1 0
23 18 1 0
24 13 1 0
25 9 1 0
26 15 1 0
27 18 1 0
28 12 1 0
29 23 1 0
30 34 1 0
31 35 1 0
32 28 1 0
33 17 1 0
34 26 1 0
35 36 1 0
36 33 1 0
4 13 1 0
12 9 1 0
29 26 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: 520.63Molecular Weight (Monoisotopic): 520.3221AlogP: -5.10#Rotatable Bonds: 9Polar Surface Area: 267.81Molecular Species: BASEHBA: 13HBD: 10#RO5 Violations: 3HBA (Lipinski): 14HBD (Lipinski): 15#RO5 Violations (Lipinski): 3CX Acidic pKa: 13.07CX Basic pKa: 10.14CX LogP: -6.13CX LogD: -15.27Aromatic Rings: ┄Heavy Atoms: 36QED Weighted: 0.14Np Likeness Score: 1.22
References 1. Nishimura Y, Adachi H, Kyo M, Murakami S, Hattori S, Ajito K.. (2005) A proof of the specificity of kanamycin-ribosomal RNA interaction with designed synthetic analogs and the antibacterial activity., 15 (8): [PMID:15808488 ] [10.1016/j.bmcl.2005.02.043 ]