(2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,35S)-35,39-diamino-14-(2-amino-2-oxoethyl)-2-(4-aminobutyl)-5-benzyl-20-sec-butyl-23-(3-guanidinopropyl)-8,29-bis(4-hydroxybenzyl)-11-(hydroxymethyl)-26,32-dimethyl-4,7,10,13,16,19,22,25,28,31,34-undecaoxo-3,6,9,12,15,18,21,24,27,30,33-undecaazanonatriacontan-1-oic acid

ID: ALA4760133

PubChem CID: 162658308

Max Phase: Preclinical

Molecular Formula: C66H100N18O17

Molecular Weight: 1417.64

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI: InChI=1S/C66H100N18O17/c1-5-36(2)54(84-58(93)45(18-13-29-73-66(71)72)78-55(90)38(4)76-59(94)47(31-40-19-23-42(86)24-20-40)80-56(91)37(3)75-57(92)44(69)16-9-11-27-67)64(99)74-34-53(89)77-50(33-52(70)88)62(97)83-51(35-85)63(98)82-49(32-41-21-25-43(87)26-22-41)61(96)81-48(30-39-14-7-6-8-15-39)60(95)79-46(65(100)101)17-10-12-28-68/h6-8,14-15,19-26,36-38,44-51,54,85-87H,5,9-13,16-18,27-35,67-69H2,1-4H3,(H2,70,88)(H,74,99)(H,75,92)(H,76,94)(H,77,89)(H,78,90)(H,79,95)(H,80,91)(H,81,96)(H,82,98)(H,83,97)(H,84,93)(H,100,101)(H4,71,72,73)/t36-,37-,38-,44-,45-,46-,47-,48-,49-,50-,51-,54-/m0/s1

Standard InChI Key: UOJFXGZXSAHJNS-UCYHXSMMSA-N

Molfile:

 
     RDKit          2D

101103  0  0  0  0  0  0  0  0999 V2000
    7.2507  -16.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507  -15.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6730  -15.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9640  -15.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416  -15.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416  -14.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326  -14.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9640  -14.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6730  -14.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9640  -12.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3821  -14.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6730  -13.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3821  -12.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0912  -13.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8044  -12.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8044  -12.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0912  -14.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8044  -15.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8044  -14.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5108  -14.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2172  -14.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2172  -15.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5108  -15.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5135  -13.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2226  -12.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9317  -14.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2226  -12.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9317  -13.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7722  -15.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7722  -16.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631  -16.9608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4813  -16.9608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6408  -12.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3540  -13.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631  -12.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631  -12.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3540  -14.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631  -14.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631  -15.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7722  -13.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4813  -12.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1945  -14.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1945  -13.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4813  -12.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1945  -11.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7722  -11.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7722  -10.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9036  -12.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6127  -13.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3218  -12.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3218  -12.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0350  -13.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7441  -12.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4532  -14.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7441  -12.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4532  -13.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1623  -12.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8755  -13.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5846  -12.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5846  -12.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8755  -14.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5846  -14.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2936  -13.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0027  -12.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7160  -14.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7160  -13.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0027  -12.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7160  -10.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7160  -11.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4223  -12.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1287  -11.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1287  -10.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4223  -10.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4250  -12.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1341  -13.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8432  -12.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8432  -12.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1341  -14.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8432  -15.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8432  -14.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5537  -14.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2601  -14.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2601  -15.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5537  -15.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5523  -13.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2655  -12.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9746  -14.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9746  -13.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2655  -12.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9746  -11.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9746  -10.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6837  -12.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319  -13.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238  -12.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9247  -15.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4518  -11.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4518  -10.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1595  -12.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8371  -10.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6823  -10.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6823   -9.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  8  1  0
 12 13  1  0
 16 24  1  0
 28 33  1  0
 36 40  1  0
 43 48  1  0
 51 52  1  0
 56 57  1  0
 60 63  1  0
 66 74  1  0
 77 85  1  0
 88 92  1  0
  1  2  1  0
  2  4  1  0
  4  3  2  0
  2  5  1  1
  5  6  1  0
  6  7  1  0
  8  9  1  0
  9 12  1  0
 12 10  2  0
  9 11  1  6
 13 14  1  0
 14 16  1  0
 16 15  2  0
 14 17  1  6
 17 19  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 24 25  1  0
 25 28  1  0
 28 26  2  0
 25 27  1  1
 29 30  1  0
 30 31  1  0
 30 32  2  0
 33 34  1  0
 34 36  1  0
 36 35  2  0
 34 37  1  6
 37 38  1  0
 38 39  1  0
 39 29  1  0
 40 41  1  0
 41 43  1  1
 43 42  2  0
 41 44  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  0
 48 49  1  0
 49 51  1  0
 51 50  2  0
 52 53  1  0
 53 56  1  0
 56 54  2  0
 53 55  1  1
 57 58  1  0
 58 60  1  0
 60 59  2  0
 58 61  1  6
 61 62  1  0
 63 64  1  0
 64 66  1  0
 66 65  2  0
 64 67  1  1
 67 69  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  2  0
 73 68  1  0
 74 75  1  0
 75 77  1  0
 77 76  2  0
 75 78  1  6
 78 80  1  0
 79 80  2  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 79  1  0
 85 86  1  0
 86 88  1  0
 88 87  2  0
 86 89  1  1
 89 90  1  0
 90 91  1  0
  7 93  1  0
 93 94  1  0
 22 95  1  0
 55 96  1  0
 96 97  1  0
 96 98  2  0
 72 99  1  0
 91100  1  0
100101  1  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: 1417.64	Molecular Weight (Monoisotopic): 1416.7514	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. Rahimi MN,Buckton LK,Zaiter SS,Kho J,Chan V,Guo A,Konesan J,Kwon S,Lam LKO,Lawler MF,Leong M,Moldovan GD,Neale DA,Thornton G,McAlpine SR. (2018) Synthesis and Structure-Activity Relationships of Inhibitors That Target the C-Terminal MEEVD on Heat Shock Protein 90., 9 (2): [PMID:30555625] [10.1021/acsmedchemlett.7b00310]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source