Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

N-[2-(dimethylamino)ethyl]-3-[11,17,23-tris(2-{[2-(dimethylamino)ethyl]carbamoyl}ethyl)-25,26,27,28-tetrakis(3-methylbutoxy)pentacyclo[19.3.1.1^{3,7}.1^{9,13}.1^{15,19}]octacosa-1(25),3(28),4,6,9,11,13(27),15(26),16,18,21,23-dodecaen-5-yl]propanamide

ID: ALA221950

PubChem CID: 16098836

Max Phase: Preclinical

Molecular Formula: C76H120N8O8

Molecular Weight: 1273.84

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)CCOc1c2cc(CCC(=O)NCCN(C)C)cc1Cc1cc(CCC(=O)NCCN(C)C)cc(c1OCCC(C)C)Cc1cc(CCC(=O)NCCN(C)C)cc(c1OCCC(C)C)Cc1cc(CCC(=O)NCCN(C)C)cc(c1OCCC(C)C)C2

Standard InChI:  InChI=1S/C76H120N8O8/c1-53(2)25-37-89-73-61-41-57(17-21-69(85)77-29-33-81(9)10)42-62(73)50-64-44-59(19-23-71(87)79-31-35-83(13)14)46-66(75(64)91-39-27-55(5)6)52-68-48-60(20-24-72(88)80-32-36-84(15)16)47-67(76(68)92-40-28-56(7)8)51-65-45-58(18-22-70(86)78-30-34-82(11)12)43-63(49-61)74(65)90-38-26-54(3)4/h41-48,53-56H,17-40,49-52H2,1-16H3,(H,77,85)(H,78,86)(H,79,87)(H,80,88)

Standard InChI Key:  RAPYNVRYTSCERN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 92 96  0  0  0  0  0  0  0  0999 V2000
    7.6748  -21.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879  -21.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9568  -21.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570  -22.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8704  -25.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563  -24.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8187  -24.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989  -22.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278  -25.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226  -24.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321  -21.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631  -23.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923  -23.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052  -22.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2952  -21.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671  -21.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375  -25.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387  -24.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054  -24.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086  -25.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250  -25.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585  -24.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844  -24.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915  -23.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917  -21.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673  -21.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542  -22.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597  -23.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221  -19.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541  -20.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509  -19.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345  -19.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011  -21.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703  -21.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143  -20.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979  -19.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866  -25.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1045  -21.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8176  -21.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1078  -22.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3111  -26.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250  -27.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377  -26.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008  -19.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801  -19.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245  -19.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262  -20.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189  -25.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222  -25.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899  -25.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957  -24.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317  -18.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439  -18.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590  -18.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712  -18.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618  -19.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862  -18.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985  -18.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135  -18.5912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0258  -18.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3164  -19.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667  -22.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813  -23.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021  -23.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167  -24.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082  -22.5965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278  -26.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155  -27.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182  -27.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059  -28.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332  -28.2832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5260  -22.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339  -23.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7546  -23.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625  -24.0597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1675  -22.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290  -22.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351  -21.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559  -21.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620  -21.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706  -22.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833  -24.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3911  -24.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119  -24.7777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6197  -25.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6247  -24.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455  -27.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4605  -28.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728  -27.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8878  -28.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701  -27.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 36 44  1  0
 23 24  1  0
 44 45  1  0
  5  6  1  0
 45 46  1  0
 25 26  2  0
 46 47  1  0
 26 27  1  0
 46 48  1  0
 27 28  2  0
 37 49  1  0
 28 24  1  0
 49 50  1  0
 24  8  2  0
 50 51  1  0
  8 25  1  0
 50 52  1  0
  6  7  1  0
 32 53  1  0
 29 35  2  0
 53 54  1  0
  3  4  1  0
 54 55  1  0
 11 30  2  0
 55 56  1  0
 30 31  1  0
 55 57  2  0
  7  8  1  0
 56 58  1  0
 31 32  2  0
 58 59  1  0
 32 29  1  0
 59 60  1  0
 35 33  1  0
 60 61  1  0
 33 25  1  0
 60 62  1  0
  1  2  1  0
 27 63  1  0
 30 34  1  0
 63 64  1  0
 34 16  1  0
 64 65  1  0
 12 13  2  0
 65 66  2  0
 13 14  1  0
 65 67  1  0
 14 15  2  0
 21 68  1  0
 15 16  1  0
 68 69  1  0
 16  4  2  0
 69 70  1  0
  4 12  1  0
 70 71  2  0
 17 18  2  0
 70 72  1  0
 18 10  1  0
 14 73  1  0
 73 74  1  0
 11 35  1  0
 74 75  1  0
 10 19  2  0
 75 76  1  0
 11 36  1  0
 75 77  2  0
 19 20  1  0
 67 78  1  0
  9 37  1  0
 78 79  1  0
 20 21  2  0
 79 80  1  0
  2 38  1  0
 80 81  1  0
 21 17  1  0
 80 82  1  0
 38 39  1  0
 76 83  1  0
 18 22  1  0
 83 84  1  0
 38 40  1  0
 84 85  1  0
 22 12  1  0
 85 86  1  0
  5 41  1  0
 85 87  1  0
  9 10  1  0
 72 88  1  0
 41 42  1  0
 88 89  1  0
 19 23  1  0
 89 90  1  0
 41 43  1  0
 90 91  1  0
  1  3  1  0
 90 92  1  0
M  END

Associated Targets(non-human)

Serratia marcescens (3237 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Klebsiella pneumoniae (43867 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Salmonella typhimurium (15756 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 1273.84Molecular Weight (Monoisotopic): 1272.9229AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Chen X, Dings RP, Nesmelova I, Debbert S, Haseman JR, Maxwell J, Hoye TR, Mayo KH..  (2006)  Topomimetics of amphipathic beta-sheet and helix-forming bactericidal peptides neutralize lipopolysaccharide endotoxins.,  49  (26): [PMID:17181157] [10.1021/jm0610447]

Source