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(3S,6S,9S,12S,15S,18S,21S)-12-((1H-indol-3-yl)methyl)-3-((S)-2-((4S,7S,10S,13S,16S)-19-amino-16-(4-(2-amino-2-oxoethyl)-2-oxo-2H-chromen-7-ylcarbamoyl)-4-(4-aminobutyl)-7-benzyl-10-((S)-1-hydroxyethyl)-13-isopropyl-2,5,8,11,14,19-hexaoxo-3,6,9,12,15-pentaazanonadecylcarbamoyl)pyrrolidine-1-carbonyl)-9-(3-amino-3-oxopropyl)-21-((S)-2-amino-4-methylpentanamido)-15-(3-guanidinopropyl)-6-(4-hydroxybenzyl)-18-isopropyl-2-methyl-5,8,11,14,17,20-hexaoxo-4,7,10,13,16,19-hexaazatricosan-23-oic acid

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ID: ALA1078129

PubChem CID: 46883410

Max Phase: Preclinical

Molecular Formula: C98H138N24O24

Molecular Weight: 2036.33

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary
This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1)C(C)C)[C@H](C)O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C98H138N24O24/c1-49(2)39-62(100)84(132)114-71(46-78(129)130)92(140)118-80(50(3)4)94(142)112-65(24-17-37-106-98(104)105)87(135)117-70(42-57-47-107-63-22-14-13-21-60(57)63)89(137)111-67(33-35-75(102)126)88(136)116-69(41-55-26-29-59(124)30-27-55)90(138)120-82(52(7)8)97(145)122-38-18-25-72(122)93(141)108-48-77(128)110-64(23-15-16-36-99)86(134)115-68(40-54-19-11-10-12-20-54)91(139)121-83(53(9)123)96(144)119-81(51(5)6)95(143)113-66(32-34-74(101)125)85(133)109-58-28-31-61-56(43-76(103)127)44-79(131)146-73(61)45-58/h10-14,19-22,26-31,44-45,47,49-53,62,64-72,80-83,107,123-124H,15-18,23-25,32-43,46,48,99-100H2,1-9H3,(H2,101,125)(H2,102,126)(H2,103,127)(H,108,141)(H,109,133)(H,110,128)(H,111,137)(H,112,142)(H,113,143)(H,114,132)(H,115,134)(H,116,136)(H,117,135)(H,118,140)(H,119,144)(H,120,138)(H,121,139)(H,129,130)(H4,104,105,106)/t53-,62-,64-,65-,66-,67-,68-,69-,70-,71-,72-,80-,81-,82-,83-/m0/s1

Standard InChI Key:  KWPOELFREKPDDF-SCAUDKLESA-N

Molfile:  

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114119  1  0
115116  1  0
116117  1  0
117118  1  0
118119  2  0
117120  2  0
119121  1  0
121122  1  0
122123  2  0
122124  1  0
  1  3  1  0
  3  2  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  8 10  1  0
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  8 11  1  6
 11 12  1  0
 12 13  2  0
 15 14  1  6
 15 17  1  0
 17 16  2  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
135 48  1  0
 43135  1  0
  1125  1  1
 56136  1  0
 21130  2  0
 58137  1  1
 50137  1  0
 12127  1  0
138 71  1  0
 67138  1  0
131 29  1  0
 25131  1  0
139 74  1  0
 73139  1  0
 80140  1  0
132 33  1  0
 36132  1  0
141 81  1  0
 76141  1  0
 28128  1  0
128 21  1  0
 91142  1  6
 83142  1  0
133 41  1  0
 31133  1  0
 94143  1  0
  3126  1  0
126  8  1  0
 96144  1  1
 93144  1  0
 46134  1  0
145102  1  0
 98145  1  0
 21129  1  0
107146  1  0
M  END

Associated Targets(non-human)

Papain (844 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 2036.33Molecular Weight (Monoisotopic): 2035.0316AlogP: ┄#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. Kotamraj PR, Li X, Jasti B, Russu WA..  (2009)  Cell recognition enhanced enzyme hydrolysis of a model peptide-drug conjugate.,  19  (20): [PMID:19736006] [10.1016/j.bmcl.2009.08.075]

Source

Source(1):

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