(S)-2-((S)-1-((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,35S,38S)-17,35-bis((1H-indol-3-yl)methyl)-38-amino-20-(4-aminobutyl)-2-sec-butyl-8-(3-guanidinopropyl)-29-((R)-1-hydroxyethyl)-11,26-diisobutyl-5,14,23-trimethyl-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxo-39-phenyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaazanonatriacontane)pyrrolidine-2-carboxamido)propanoic acid

ID: ALA5180528

PubChem CID: 168272812

Max Phase: Preclinical

Molecular Formula: C84H125N21O17

Molecular Weight: 1701.05

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](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O

Standard InChI: InChI=1S/C84H125N21O17/c1-12-46(6)68(82(120)105-35-23-32-66(105)80(118)96-50(10)83(121)122)104-72(110)49(9)93-75(113)61(31-22-34-89-84(87)88)98-79(117)63(37-45(4)5)99-71(109)48(8)95-78(116)65(40-54-42-91-59-29-19-17-27-56(54)59)101-76(114)60(30-20-21-33-85)97-70(108)47(7)94-77(115)62(36-44(2)3)102-81(119)69(51(11)106)103-67(107)43-92-74(112)64(39-53-41-90-58-28-18-16-26-55(53)58)100-73(111)57(86)38-52-24-14-13-15-25-52/h13-19,24-29,41-42,44-51,57,60-66,68-69,90-91,106H,12,20-23,30-40,43,85-86H2,1-11H3,(H,92,112)(H,93,113)(H,94,115)(H,95,116)(H,96,118)(H,97,108)(H,98,117)(H,99,109)(H,100,111)(H,101,114)(H,102,119)(H,103,107)(H,104,110)(H,121,122)(H4,87,88,89)/t46-,47-,48-,49-,50-,51+,57-,60-,61-,62-,63-,64-,65-,66-,68-,69-/m0/s1

Standard InChI Key: XHNWIUWJJOBVKI-XANBLQFLSA-N

Molfile:

 
     RDKit          2D

122127  0  0  0  0  0  0  0  0999 V2000
  -10.1333   -6.6822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1333   -5.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4183   -5.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7033   -5.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9883   -5.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2734   -5.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5584   -5.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8435   -5.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1285   -5.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135   -5.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985   -5.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -5.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -5.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -5.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -5.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -5.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637   -5.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786   -5.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -5.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -4.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -3.3823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -3.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685   -0.9074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133   -0.4949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4283    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4283    1.5673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433    1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583    3.2173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583    4.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5732    4.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2882    4.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0581    4.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2231    5.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6182    5.7472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7832    6.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1507    7.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3806    6.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3432    7.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5531    6.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9931    5.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6081    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1957    3.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707    3.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5732    5.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433    4.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4283    4.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433    5.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4283    5.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4283    3.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834    1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834    2.8048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685    3.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.8048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685    4.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984   -1.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834   -2.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -4.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   -1.4574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -4.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786   -3.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637   -2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -1.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786   -6.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637   -4.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -4.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -6.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -7.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -6.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -7.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -6.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985   -4.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -4.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1285   -4.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2734   -6.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9883   -4.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2734   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5309   -4.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9808   -3.9322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934   -3.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1909   -3.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7409   -2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4934   -1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6959   -1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1459   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4183   -4.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8482   -5.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5632   -5.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2781   -5.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9931   -5.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9931   -6.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2781   -7.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5632   -6.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 38 37  1  1
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 44 48  1  6
 42 49  2  0
 41 50  1  0
 51 50  1  0
 52 51  1  0
 52 40  1  0
 39 53  2  0
 38 54  1  0
 54 55  1  1
 54 56  1  0
 56 57  1  0
 36 58  2  0
 35 59  1  6
 33 60  2  0
 32 61  1  1
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  2  0
 30 68  2  0
 29 69  1  1
 69 70  1  0
 70 71  1  0
 70 72  1  0
 27 73  2  0
 26 74  1  1
 24 75  2  0
 23 76  1  1
 76 77  1  0
 78 77  2  0
 79 78  1  0
 80 79  1  0
 77 81  1  0
 81 80  2  0
 82 81  1  0
 83 82  2  0
 84 83  1  0
 80 85  1  0
 85 84  2  0
 21 86  2  0
 20 87  1  1
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 18 92  2  0
 17 93  1  1
 15 94  2  0
 14 95  1  6
 95 96  1  0
 96 97  1  0
 96 98  1  0
 12 99  2  0
 11100  1  0
100101  1  1
100102  1  0
  9103  2  0
  6104  2  0
  5105  1  1
105106  1  0
107106  2  0
108107  1  0
109108  1  0
106110  1  0
110109  2  0
111110  1  0
112111  2  0
113112  1  0
109114  1  0
114113  2  0
  3115  2  0
  2116  1  1
116117  1  0
118117  2  0
119118  1  0
120119  2  0
121120  1  0
117122  1  0
122121  2  0
M  END

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

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1701.05	Molecular Weight (Monoisotopic): 1699.9562	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. Monteiro ML, Lima DB, Freire KA, Nicolaski Pedron C, Magalhães EP, Silva BP, García-Jareño AB, De Oliveira CS, Nunes JVS, Marinho MM, Menezes RRPPB, Orzaéz M, Oliveira Junior VX, Martins AMC.. (2022) Rational design of a trypanocidal peptide derived from Dinoponera quadriceps venom., 241 [PMID:35933786] [10.1016/j.ejmech.2022.114624]

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source