NA

ID: ALA4535637

PubChem CID: 155547512

Max Phase: Preclinical

Molecular Formula: C71H105N23O21S4

Molecular Weight: 1745.03

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)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](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCC(=O)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/C71H105N23O21S4/c1-6-35(4)56-69(113)83-40(10-7-13-54(97)98)59(103)86-44(20-38-24-75-32-78-38)70(114)94-17-9-12-52(94)68(112)82-41(14-15-55(99)100)60(104)84-42(18-34(2)3)61(105)89-47(57(73)101)27-116-118-30-50-66(110)88-46(26-95)63(107)87-45(21-39-25-76-33-79-39)71(115)93-16-8-11-51(93)67(111)80-36(5)58(102)90-49(29-119-117-28-48(64(108)91-50)81-53(96)22-72)65(109)85-43(62(106)92-56)19-37-23-74-31-77-37/h23-25,31-36,40-52,56,95H,6-22,26-30,72H2,1-5H3,(H2,73,101)(H,74,77)(H,75,78)(H,76,79)(H,80,111)(H,81,96)(H,82,112)(H,83,113)(H,84,104)(H,85,109)(H,86,103)(H,87,107)(H,88,110)(H,89,105)(H,90,102)(H,91,108)(H,92,106)(H,97,98)(H,99,100)/t35-,36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-/m0/s1

Standard InChI Key: JMJJFLCXHOBNEE-OXWAABOXSA-N

Molfile:

 
     RDKit          2D

119125  0  0  0  0  0  0  0  0999 V2000
   10.5196   -2.8985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7326   -3.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4271   -3.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2634   -4.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5689   -3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4805   -4.7716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1750   -4.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6483   -4.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3879   -5.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9187   -6.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1358   -6.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8303   -6.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6625   -7.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0824   -5.7394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5557   -5.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3387   -4.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2502   -5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4672   -6.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9940   -6.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2152   -7.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9056   -7.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7378   -7.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7235   -4.8298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4179   -4.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6350   -5.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913   -4.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7388   -3.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3558   -3.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8785   -3.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925   -4.5282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9505   -5.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925   -5.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6540   -5.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0079   -4.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7156   -4.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1349   -3.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8060   -4.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8060   -4.8862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1349   -5.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0079   -5.7538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6540   -6.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9505   -6.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0079   -6.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7156   -6.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0694   -6.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7771   -6.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6540   -7.5965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0079   -8.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7156   -8.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6540   -8.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9505   -8.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925   -8.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0079   -9.4309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6540  -10.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9505  -10.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0079  -10.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7156  -10.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6541  -11.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0079  -11.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7156  -11.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6541  -12.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0079  -13.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9506  -12.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925  -11.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9505  -11.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8849  -11.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5311  -12.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5310  -11.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8233  -11.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4695  -11.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4695  -10.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7597  -10.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2327   -9.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6199   -9.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7641  -10.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2908  -11.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5120  -11.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6004  -10.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1230  -11.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3442  -12.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0194  -12.3815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0194  -13.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3442  -13.3063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9290  -12.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3834  -10.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6889  -10.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2157  -10.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4677   -9.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9451   -8.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6355   -9.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815   -9.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041   -9.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5212  -10.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6137   -9.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925   -9.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9153   -8.5003    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1404  -10.2291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4459  -10.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2247   -9.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726  -10.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781  -10.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8049  -10.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145  -10.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261  -11.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528  -12.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9241   -4.4780    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9663  -11.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0030  -14.4443    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1667  -14.4300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0694  -10.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7726   -9.9677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9197   -9.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3068   -8.9217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7810   -9.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8828   -8.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6002   -9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1309   -6.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8386   -6.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7771   -7.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  4  2  1  0
  4  5  1  1
  6  4  1  0
  7  6  1  0
  7  8  2  0
  9  7  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  1
 15 14  1  0
 15 16  2  0
 17 15  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 23 17  1  0
 24 23  1  0
 24 25  2  0
 26 24  1  6
 26 27  1  0
 28 27  1  0
 29 28  1  0
 29 30  1  0
 30 26  1  0
 31 30  1  0
 31 32  2  0
 33 31  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 35  2  0
 33 40  1  6
 41 40  1  0
 41 42  2  0
 43 41  1  0
 43 44  1  6
 44 45  1  0
 45 46  1  0
 47 43  1  0
 48 47  1  0
 48 49  2  0
 50 48  1  0
 50 51  1  0
 51 52  1  0
 50 53  1  1
 54 53  1  0
 54 55  2  0
 56 54  1  0
 56 57  1  6
 58 56  1  0
 59 58  1  0
 59 60  2  0
 61 59  1  0
 61 62  1  0
 61 63  1  6
 64 63  1  0
 64 65  2  0
 66 64  1  0
 66 67  1  6
 68 66  1  0
 69 68  1  0
 69 70  2  0
 71 69  1  1
 71 72  1  0
 73 72  1  0
 74 73  1  0
 74 75  1  0
 75 71  1  0
 76 75  1  0
 76 77  2  0
 78 76  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 83 84  1  0
 84 80  2  0
 78 85  1  6
 86 85  1  0
 86 87  2  0
 88 86  1  0
 88 89  1  0
 89 90  1  0
 88 91  1  1
 92 91  1  0
 92 93  2  0
 94 92  1  0
 94 95  1  0
 95 96  1  0
 94 97  1  1
 98 97  1  0
 98 99  2  0
100 98  1  0
100101  1  6
102101  1  0
102103  2  0
104102  1  0
105104  1  0
  5106  1  0
100107  1  0
 62108  1  0
107109  1  0
109108  1  0
 96106  1  0
 57110  1  0
110111  1  0
111112  1  0
112113  2  0
113114  1  0
114110  2  0
 52115  1  0
 51116  1  1
 46117  1  0
117118  1  0
117119  2  0
M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1745.03	Molecular Weight (Monoisotopic): 1743.6738	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. Hone AJ, Fisher F, Christensen S, Gajewiak J, Larkin D, Whiteaker P, McIntosh JM.. (2019) PeIA-5466: A Novel Peptide Antagonist Containing Non-natural Amino Acids That Selectively Targets α3β2 Nicotinic Acetylcholine Receptors., 62 (13): [PMID:31194549] [10.1021/acs.jmedchem.9b00566]

NA

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source