(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-6-amino-hexanoyl]amino]-4-methyl-pentanoyl]amino]-6-amino-hexanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-6-amino-hexanoyl]amino]-3-methyl-butanoyl]amino]-5-[[(1R)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid

ID: ALA5094458

PubChem CID: 166634469

Max Phase: Preclinical

Molecular Formula: C66H120N20O18S2

Molecular Weight: 1545.94

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](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(N)=O)C(C)C

Standard InChI: InChI=1S/C66H120N20O18S2/c1-10-37(8)53(86-62(101)45(29-35(4)5)82-63(102)48(33-106)75-38(9)87)65(104)79-41(19-12-15-25-68)58(97)81-44(28-34(2)3)61(100)78-40(18-11-14-24-67)57(96)83-46(30-51(91)92)55(94)74-31-49(88)76-39(21-17-27-73-66(71)72)56(95)77-42(20-13-16-26-69)60(99)85-52(36(6)7)64(103)80-43(22-23-50(89)90)59(98)84-47(32-105)54(70)93/h34-37,39-48,52-53,105-106H,10-33,67-69H2,1-9H3,(H2,70,93)(H,74,94)(H,75,87)(H,76,88)(H,77,95)(H,78,100)(H,79,104)(H,80,103)(H,81,97)(H,82,102)(H,83,96)(H,84,98)(H,85,99)(H,86,101)(H,89,90)(H,91,92)(H4,71,72,73)/t37-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,52-,53-/m0/s1

Standard InChI Key: RUIAPTLRPSBZSI-WENIUAECSA-N

Molfile:

 
     RDKit          2D

106105  0  0  0  0  0  0  0  0999 V2000
    3.5930   -5.0485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -4.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112   -5.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112   -5.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112   -3.4100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7244   -4.6399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335   -5.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426   -3.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426   -4.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335   -5.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426   -6.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426   -7.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8517   -5.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8517   -5.0485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607   -4.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2740   -5.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2740   -5.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607   -3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2740   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8517   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8517   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9830   -4.6399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6921   -5.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4012   -3.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4012   -4.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6921   -5.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4012   -6.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4012   -7.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1144   -7.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1144   -8.3296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1144   -5.0485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8235   -4.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326   -5.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326   -5.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8235   -3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2417   -3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2417   -4.6399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9549   -5.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640   -3.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640   -4.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9549   -5.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640   -6.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640   -7.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3731   -7.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3731   -8.3296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3731   -5.0485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0863   -4.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7954   -5.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7954   -5.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0863   -3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7954   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7954   -2.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5045   -3.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5045   -4.6399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2136   -5.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9227   -3.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9227   -4.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7632   -2.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7632   -1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0541   -0.9501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4723   -0.9501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6359   -5.0485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3450   -4.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0541   -5.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0541   -5.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3450   -3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0541   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0541   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7632   -4.6399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4723   -5.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1855   -3.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1855   -4.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4723   -5.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1855   -6.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1855   -7.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8946   -7.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8946   -8.3296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8946   -5.0485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6036   -4.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3127   -5.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3127   -5.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6036   -3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3127   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8946   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0260   -4.6399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7350   -5.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4441   -3.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4441   -4.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7350   -5.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4441   -6.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4441   -7.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1532   -7.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7350   -7.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1532   -5.0485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8664   -4.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5755   -5.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5755   -5.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8664   -3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5755   -3.4100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.2846   -4.6399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856   -4.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776   -5.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -3.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0
 10 15  1  0
 18 23  1  0
 26 32  1  0
 35 40  1  0
 43 49  1  0
 52 57  1  0
 60 65  1  0
 68 72  1  0
 75 81  1  0
 84 88  1  0
 91 97  1  0
100103  1  0
  1  2  1  0
  2  4  1  0
  4  3  2  0
  2  5  1  1
  5  6  1  0
  7  8  1  0
  8 10  1  0
 10  9  2  0
  8 11  1  6
 11 12  1  0
 12 13  1  0
 12 14  1  0
 15 16  1  0
 16 18  1  1
 18 17  2  0
 16 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 23 24  1  0
 24 26  1  0
 26 25  2  0
 24 27  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
 33 35  1  0
 35 34  2  0
 33 36  1  1
 36 37  1  0
 37 38  1  0
 37 39  1  0
 40 41  1  0
 41 43  1  0
 43 42  2  0
 41 44  1  6
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 49 50  1  0
 50 52  1  0
 52 51  2  0
 50 53  1  1
 53 54  1  0
 54 55  2  0
 54 56  1  0
 57 58  1  0
 58 60  1  0
 60 59  2  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
 65 66  1  0
 66 68  1  0
 68 67  2  0
 66 69  1  1
 69 70  1  0
 70 71  1  0
 71 61  1  0
 72 73  1  0
 73 75  1  0
 75 74  2  0
 73 76  1  6
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 81 82  1  0
 82 84  1  0
 84 83  2  0
 82 85  1  1
 85 86  1  0
 85 87  1  0
 88 89  1  0
 89 91  1  0
 91 90  2  0
 89 92  1  6
 92 93  1  0
 93 94  1  0
 94 95  2  0
 94 96  1  0
 97 98  1  0
 98100  1  0
100 99  2  0
 98101  1  1
101102  1  0
  1104  1  0
104105  1  0
104106  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: 1545.94	Molecular Weight (Monoisotopic): 1544.8531	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. Russo L, Mascanzoni F, Farina B, Dolga AM, Monti A, Caporale A, Culmsee C, Fattorusso R, Ruvo M, Doti N.. (2021) Design, Optimization, and Structural Characterization of an Apoptosis-Inducing Factor Peptide Targeting Human Cyclophilin A to Inhibit Apoptosis Inducing Factor-Mediated Cell Death., 64 (15.0): [PMID:34338510] [10.1021/acs.jmedchem.1c00777]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source