(1R,4S,10S,16S,19S,22R,27R,30S,33S,36S,39S,46R)-46-(2-aminoacetamido)-16-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-30-[(4-hydroxyphenyl)methyl]-39-methyl-33-(2-methylpropyl)-3,9,15,18,21,29,32,35,38,41,47-undecaoxo-36-(propan-2-yl)-24,25,43,44-tetrathia-2,8,14,17,20,28,31,34,37,40,48-undecaazatetracyclo[20.19.7.0^{4,8}.0^{10,14}]octatetracontane-27-carboxamide

ID: ALA3104243

PubChem CID: 76324743

Max Phase: Preclinical

Molecular Formula: C54H82N14O16S4

Molecular Weight: 1311.60

Molecule Type: Protein

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2

Standard InChI: InChI=1S/C54H82N14O16S4/c1-25(2)17-31-45(75)59-32(18-29-11-13-30(71)14-12-29)46(76)62-34(43(56)73)21-85-87-24-37-50(80)61-33(20-69)47(77)66-42(28(6)70)54(84)68-16-8-10-39(68)53(83)67-15-7-9-38(67)51(81)64-36(23-88-86-22-35(49(79)63-37)58-40(72)19-55)48(78)57-27(5)44(74)65-41(26(3)4)52(82)60-31/h11-14,25-28,31-39,41-42,69-71H,7-10,15-24,55H2,1-6H3,(H2,56,73)(H,57,78)(H,58,72)(H,59,75)(H,60,82)(H,61,80)(H,62,76)(H,63,79)(H,64,81)(H,65,74)(H,66,77)/t27-,28+,31-,32-,33-,34-,35-,36-,37-,38-,39-,41-,42-/m0/s1

Standard InChI Key: MXSUSAVIZSMZTP-OKLNXYDLSA-N

Molfile:

     RDKit          2D

 93 97  0  0  0  0  0  0  0  0999 V2000
   12.9437  -12.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8247   -8.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8039   -5.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4440   -6.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9117   -9.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9625  -11.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4193   -5.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4506  -11.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6862  -13.4244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8067   -6.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6936  -17.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2868  -17.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1904  -13.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5616  -14.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4506   -9.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2958  -10.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5635  -13.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9369   -6.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9491  -11.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5648   -8.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4193   -4.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3864  -16.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3274  -10.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1909  -11.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0445   -5.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0568  -15.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925  -14.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1841   -5.5532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7459  -13.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8229  -10.2070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3191  -16.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5757  -10.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449  -14.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5484  -10.2730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5757  -10.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3066  -15.2212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9894  -13.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968   -6.9831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9658  -12.0888    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6841  -15.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3499  -12.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0488  -16.6114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6674   -9.9566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3010  -15.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7944  -15.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3066  -14.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1180  -13.2144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5648   -5.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0496   -6.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6954   -9.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8229  -10.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1909  -11.9949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1237  -17.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5635  -12.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4078  -15.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8110  -16.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420  -15.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7173  -12.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0719   -8.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6506   -9.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0826  -10.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4440   -7.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9369   -5.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9333  -13.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4689  -12.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4567   -9.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644  -15.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124  -11.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7006  -11.4006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015  -12.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7898  -16.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139   -8.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9333  -14.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3594  -13.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979   -9.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625  -14.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6841  -16.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0652  -17.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8247   -8.7644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200   -6.6210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5648   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5824  -15.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8811  -17.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2665   -8.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6954   -9.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6862  -14.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968   -7.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1791  -16.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5405  -15.7784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6997  -17.1462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7410  -13.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315  -14.8593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721  -15.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 34  9  1  0
 54  1  2  0
 71 83  1  0
 12 42  1  0
 12 78  1  0
 25  7  1  0
 22 42  1  0
 24 32  1  1
 45 67  1  6
 73 64  1  0
 57 88  1  0
 16  5  1  0
 54 52  1  0
 40 26  2  0
  3 10  1  0
 15 61  1  6
 40 36  1  0
 71 22  1  0
  5 34  1  0
  4 49  1  0
 74 37  1  0
 68 19  2  0
 10  4  2  0
 29 74  1  1
 55 27  1  0
 78 31  1  0
 62  4  1  0
 55 45  1  0
 87 20  2  0
 60 84  2  0
 46 36  1  0
 87 38  1  0
 51 30  1  0
  7  3  2  0
 86  9  1  0
 70 47  1  0
 46 73  1  0
 53 83  1  0
 49 25  2  0
 60 72  1  0
 22 44  2  0
 32  6  1  0
 50 85  1  0
 72 75  1  0
 17 13  1  6
 73 14  2  0
 81 38  1  0
  2 87  1  0
 46 86  1  0
 77 31  1  0
 17 54  1  0
 51  8  2  0
 15 30  1  0
 76 27  1  0
 58 41  1  0
 24 52  1  0
  7 21  1  0
 77 40  1  0
 81 48  1  1
 43 60  1  0
 61 50  1  0
 70 65  2  0
 42 77  1  0
 50 23  1  0
 76 33  2  0
 64 17  1  0
 48 63  2  0
 24 51  1  0
 88 71  1  0
 69 68  1  0
  2 62  1  6
 57 82  2  0
 55 57  1  0
 66 79  1  0
 11 53  1  0
 18 80  1  0
 58 69  1  0
 41 39  1  0
 48 28  1  0
 16 43  1  1
 15 66  1  0
 29 47  1  0
 81 18  1  0
 58 70  1  0
 39 80  1  0
 32 35  1  0
 45 56  1  0
 66 59  2  0
 29 76  1  0
 68 16  1  0
 11 88  1  0
  2 79  1  0
 77 89  1  1
 71 90  1  1
 58 91  1  6
 55 92  1  1
 46 93  1  6
M  END

Associated Targets(non-human)

Chrna2 Neuronal acetylcholine receptor; alpha2/beta2 (198 Activities)

Discover Target: Chrna2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Chrna7 Neuronal acetylcholine receptor protein alpha-7 subunit (3047 Activities)

Discover Target: Chrna7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Chrna2 Neuronal acetylcholine receptor; alpha2/beta4 (223 Activities)

Discover Target: Chrna2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Chrna4 Neuronal acetylcholine receptor; alpha4/beta4 (595 Activities)

Discover Target: Chrna4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Chrna3 Neuronal acetylcholine receptor; alpha3/beta4 (1368 Activities)

Discover Target: Chrna3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Chrna3 Neuronal acetylcholine receptor; alpha3/beta2 (421 Activities)

Discover Target: Chrna3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Chrna3 Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (315 Activities)

Discover Target: Chrna3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Chrna3 Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (25 Activities)

Discover Target: Chrna3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Protein	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1311.60	Molecular Weight (Monoisotopic): 1310.4916	AlogP: ┄	#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. Luo S, Zhangsun D, Zhu X, Wu Y, Hu Y, Christensen S, Harvey PJ, Akcan M, Craik DJ, McIntosh JM.. (2013) Characterization of a novel α-conotoxin TxID from Conus textile that potently blocks rat α3β4 nicotinic acetylcholine receptors., 56 (23): [PMID:24200193] [10.1021/jm401254c]

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source