Call +1 (833) 552-7181 or Contact us Earn $25 in coupons on your first order with Aladdin!
Toggle Nav
My Cart
Search
Advanced Search
Menu
Sign In
྾

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[5-[[5-[[5-[[2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentyl]amino]-5-oxo-pentyl]amino]-5-oxo-pentyl]hexanamide

main product photo

ID: ALA5195516

PubChem CID: 168285450

Max Phase: Preclinical

Molecular Formula: C81H123N21O15

Molecular Weight: 1631.01

Associated Items:

Bioactivity Summary Target Summary Assay Summary
This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cn(C)c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C81H123N21O15/c1-48(2)39-62(72(84)109)99-78(115)63(40-49(3)4)97-71(108)46-93-73(110)50(5)94-74(111)51(6)95-77(114)61(25-20-38-90-81(85)86)96-70(107)45-92-69(106)29-14-18-36-88-67(104)27-13-17-35-87-68(105)28-15-19-37-89-76(113)60(24-12-16-34-82)98-79(116)64(41-52-30-32-55(103)33-31-52)101-80(117)65(43-53-44-91-59-23-10-8-21-56(53)59)100-75(112)58(83)42-54-47-102(7)66-26-11-9-22-57(54)66/h8-11,21-23,26,30-33,44,47-51,58,60-65,91,103H,12-20,24-25,27-29,34-43,45-46,82-83H2,1-7H3,(H2,84,109)(H,87,105)(H,88,104)(H,89,113)(H,92,106)(H,93,110)(H,94,111)(H,95,114)(H,96,107)(H,97,108)(H,98,116)(H,99,115)(H,100,112)(H,101,117)(H4,85,86,90)/t50-,51-,58-,60-,61-,62-,63-,64-,65-/m0/s1

Standard InChI Key:  OYJRNWFIRYVNPG-XYTNTKGWSA-N

Molfile:  

 
     RDKit          2D

117121  0  0  0  0  0  0  0  0999 V2000
  -15.3642    2.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6496    3.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9350    2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2204    3.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9350    2.1026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2204    1.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5058    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7912    1.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0216    2.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7742    2.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9771    2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4274    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6748    1.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4719    1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8842    0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7087    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2204    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9350    0.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5058    0.4535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5058   -0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2204   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2204   -1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5058   -2.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5058   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2204   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2204   -4.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9350   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9350   -2.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7912   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0765   -0.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7912   -1.6078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0765   -2.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3619   -1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6473   -2.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9327   -1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2181   -2.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5035   -1.6078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0765   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3619   -3.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6473   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9327   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2181   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5035   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888   -2.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742   -3.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -3.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -2.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -3.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304   -4.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450   -2.8447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596   -4.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -4.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -5.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889   -5.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889   -6.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5035   -6.9675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -6.9675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -2.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889   -3.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5035   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5035   -2.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2181   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2181   -4.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9327   -2.8447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6473   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6473   -4.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3620   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3620   -2.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0766   -3.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7912   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4783   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4783   -4.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1929   -2.8447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9076   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9076   -4.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6222   -4.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3368   -4.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6222   -5.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6222   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6222   -2.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3368   -3.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0514   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0514   -2.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7660   -1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4806   -2.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7660   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7660   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7660   -4.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4806   -2.8447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7912   -3.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6496    4.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3642    4.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1063    4.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6561    4.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4806    4.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2438    5.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4467    5.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8970    6.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1444    6.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9414    6.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4912    6.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
  9 14  2  0
 14 15  1  0
 15 16  1  0
 16  8  2  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 22  2  0
 20 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  1  0
 65 66  1  6
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 70 72  1  0
 65 73  1  0
 73 74  2  0
 73 75  1  0
 75 76  1  0
 76 77  1  1
 76 78  1  0
 78 79  2  0
 78 80  1  0
 80 81  1  0
 81 82  1  6
 81 83  1  0
 83 84  2  0
 83 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 87 89  1  0
 89 90  1  0
 90 91  1  6
 91 92  1  0
 92 93  1  0
 92 94  1  0
 90 95  1  0
 95 96  2  0
 95 97  1  0
 97 98  1  0
 98 99  1  1
 99100  1  0
100101  1  0
100102  1  0
 98103  1  0
103104  2  0
103105  1  0
 38106  2  0
107  2  1  0
108107  1  0
109108  2  0
110109  1  0
110111  1  0
112110  1  0
113112  1  0
108113  1  0
113114  2  0
114115  1  0
115116  2  0
116117  1  0
117112  2  0
M  END

Alternative Forms

  1. Parent:

    ALA5195516

    ---

Associated Targets(Human)

NPBWR1 Tchem Neuropeptides B/W receptor type 1 (709 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1631.01Molecular Weight (Monoisotopic): 1629.9508AlogP: ┄#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. Nguyen T, Decker AM, Snyder RW, Tonetti EC, Gamage TF, Zhang Y..  (2022)  Neuropeptide B/W receptor 1 peptidomimetic agonists: Structure-activity relationships and plasma stability.,  231  [PMID:35101647] [10.1016/j.ejmech.2022.114149]

Source

Source(1):

🔙[Back to Compounds]
Privacy Policy Website Terms of Use Return policy Terms and Conditions of Sale Cookie Policy Sales Policy
Products are chemical reagents for research use only and are not intended for human use. We do not sell to patients.
Copyright © 2023-present Aladdin Scientific Corp . All rights reserved.