NA

ID: ALA4752161

PubChem CID: 162652631

Max Phase: Preclinical

Molecular Formula: C68H103N21O21S4

Molecular Weight: 1678.97

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2

Standard InChI:  InChI=1S/C68H103N21O21S4/c1-8-32(5)52-65(107)82-42(54(70)96)25-111-113-27-44-60(102)81-41(24-90)58(100)80-40(19-36-23-72-30-74-36)68(110)88-16-10-12-46(88)62(104)75-34(7)55(97)83-45(28-114-112-26-43(59(101)84-44)76-48(91)21-69)61(103)87-53(33(6)9-2)66(108)85-51(31(3)4)64(106)78-38(20-50(94)95)57(99)79-39(18-35-22-71-29-73-35)67(109)89-17-11-13-47(89)63(105)77-37(56(98)86-52)14-15-49(92)93/h22-23,29-34,37-47,51-53,90H,8-21,24-28,69H2,1-7H3,(H2,70,96)(H,71,73)(H,72,74)(H,75,104)(H,76,91)(H,77,105)(H,78,106)(H,79,99)(H,80,100)(H,81,102)(H,82,107)(H,83,97)(H,84,101)(H,85,108)(H,86,98)(H,87,103)(H,92,93)(H,94,95)/t32-,33-,34-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,51-,52-,53-/m0/s1

Standard InChI Key:  VGGAXBRKVLMSTK-ZJBFPLRRSA-N

Molfile:  

 
     RDKit          2D

114119  0  0  0  0  0  0  0  0999 V2000
    4.4705  -11.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742   -4.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218   -3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816   -4.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3195  -12.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4880   -4.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0996   -6.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906   -6.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4500  -11.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2874   -9.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687   -8.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -5.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7570   -8.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045  -11.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736   -9.1366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9423   -5.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3533   -7.0297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4670   -8.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4169  -13.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1527   -4.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -4.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1392   -4.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7015  -12.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0469   -8.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392  -12.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2212  -15.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4494   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9338   -6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206   -4.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5378   -3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8787   -9.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8147   -3.8940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356  -10.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -5.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2385   -4.9240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -5.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779  -12.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040  -10.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8835  -10.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -6.1792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8664   -4.2212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9833  -13.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430  -11.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371   -8.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -8.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1686   -9.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383   -7.0297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456   -3.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2803  -12.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8549  -11.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2063  -10.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5546   -4.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1046  -14.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -7.4203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6175  -11.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394   -3.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0292  -12.8201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394   -2.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2818  -12.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993   -1.7918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155  -13.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0070  -14.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -5.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9915  -12.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7948   -9.3699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072   -7.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9581   -1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2322   -5.2367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5683   -4.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8583   -4.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3453   -7.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3766   -6.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9335   -3.8025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -5.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3051   -1.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1545   -4.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2819   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078  -14.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0160  -10.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -5.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561  -15.1663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0735   -3.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5225   -3.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154   -5.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5048   -9.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790   -8.0712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1132  -13.2912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109  -10.3774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -8.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129   -8.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2257   -3.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7720  -13.9715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6352   -7.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5266   -5.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2940  -14.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1801   -2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798  -10.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -4.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7843   -3.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381  -10.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9715   -7.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8702  -10.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5643   -5.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0932   -8.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -9.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4031  -13.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3831   -8.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6975  -13.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4408  -13.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3276  -11.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730  -11.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0849   -9.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6728   -8.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3367   -8.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 85 31  1  0
 44 15  1  6
 66 86  1  0
  9 79  1  6
 78 61  1  0
 25 23  2  0
 60 67  1  0
 49 37  1  0
 69 16  2  0
 49 50  2  0
106 25  1  0
 36 80  2  0
  6 69  1  1
 82 32  1  0
 12  8  1  0
 28  7  1  6
105 89  2  0
 83 76  1  0
 44 45  1  0
107 24  1  0
 94 20  2  0
 67 75  2  0
 64110  2  0
 53 92  1  0
 38 88  1  1
 62 78  1  0
 52 34  1  0
 32  6  1  0
 65 46  1  0
 83 41  1  1
 70 29  1  1
100 33  1  6
 27 90  2  0
 43111  2  0
 82 99  1  0
 99  3  1  0
  9 43  1  0
 12 63  1  0
  8 47  1  0
 19 49  1  1
105 15  1  0
 69 68  1  0
 94103  1  0
 87 19  1  0
 30 96  1  0
 43 88  1  0
106 57  1  1
 62 87  1  0
 95 81  2  0
 79 39  1  0
 45 11  2  0
 51 97  1  0
 27 10  1  0
 45 54  1  0
 51102  2  0
 81 26  1  0
  2 91  1  0
 91 41  1  0
  4 84  1  0
 76 22  2  0
 19 61  1  0
 85 18  1  0
 12 74  1  6
101 93  2  0
  2 73  1  6
 70 94  1  0
  5 42  2  0
109 53  1  0
 97 55  1  0
 44 66  1  0
 58 96  2  0
 75 58  1  0
 28101  1  0
 84 40  1  0
 96 60  1  0
 63 35  1  0
101 71  1  0
 39 27  1  0
 47 17  1  0
 86 40  1  0
  1 14  1  0
 77 73  1  0
 38100  1  0
 38105  1  0
 68 70  1  0
 71107  1  0
  4 35  1  6
  2 52  1  0
 91 48  2  0
107 13  1  1
  6  3  1  0
 63 72  2  0
 59  5  1  0
 64 57  1  0
 98 21  1  0
 46 51  1  0
 26 53  2  0
 37  9  1  0
100  1  1  0
 13104  2  0
 92 95  1  0
 77 56  2  0
 46 85  1  6
 55 59  1  1
  5108  1  0
 13 65  1  0
 36 74  1  0
  4 77  1  0
 76 32  1  0
 55 64  1  0
 83 30  1  0
103 28  1  0
  7 17  1  0
 21 36  1  0
106109  1  0
 25 87  1  0
 24112  1  6
 24113  1  0
113114  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4752161

    ---

Associated Targets(non-human)

Chrna3 Neuronal acetylcholine receptor; alpha3/beta2 (421 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chrna3 Neuronal acetylcholine receptor; alpha3/beta4 (1368 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 1678.97Molecular Weight (Monoisotopic): 1677.6520AlogP: #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. Zhu X,Pan S,Xu M,Zhang L,Yu J,Yu J,Wu Y,Fan Y,Li H,Kasheverov IE,Kudryavtsev DS,Tsetlin VI,Xue Y,Zhangsun D,Wang X,Luo S.  (2020)  High Selectivity of an α-Conotoxin LvIA Analogue for α3β2 Nicotinic Acetylcholine Receptors Is Mediated by β2 Functionally Important Residues.,  63  (22): [PMID:33196189] [10.1021/acs.jmedchem.0c00975]

Source