(S)-2-((S)-2-((S)-1-((S)-2-((S)-2-(2-((S)-1-((3S,6S,9S,12S,15S)-9-((1H-indol-3-yl)methyl)-1-((S)-1-((S)-6-amino-2-((S)-2,5-diamino-5-oxopentanamido)hexanoyl)pyrrolidin-2-yl)-3-(3-amino-3-oxopropyl)-6-isobutyl-12,15-diisopropyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)acetamido)propanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamido)-5-amino-5-oxopentanamido)-3-methylbutanoic acid

ID: ALA5085657

Chembl Id: CHEMBL5085657

PubChem CID: 166634529

Max Phase: Preclinical

Molecular Formula: C79H126N20O19

Molecular Weight: 1660.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C

Standard InChI:  InChI=1S/C79H126N20O19/c1-40(2)35-53(91-68(106)50(26-29-60(83)101)88-73(111)57-23-17-32-97(57)76(114)52(21-14-15-31-80)90-67(105)48(81)25-28-59(82)100)70(108)92-54(37-46-38-85-49-20-13-12-19-47(46)49)71(109)94-63(42(5)6)75(113)95-64(43(7)8)78(116)99-34-16-22-56(99)72(110)86-39-62(103)87-45(11)66(104)93-55(36-41(3)4)77(115)98-33-18-24-58(98)74(112)89-51(27-30-61(84)102)69(107)96-65(44(9)10)79(117)118/h12-13,19-20,38,40-45,48,50-58,63-65,85H,14-18,21-37,39,80-81H2,1-11H3,(H2,82,100)(H2,83,101)(H2,84,102)(H,86,110)(H,87,103)(H,88,111)(H,89,112)(H,90,105)(H,91,106)(H,92,108)(H,93,104)(H,94,109)(H,95,113)(H,96,107)(H,117,118)/t45-,48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,63-,64-,65-/m0/s1

Standard InChI Key:  YNZLJWYNPALXEA-YRCNBONMSA-N

Alternative Forms

1. Parent:

   

   ALA5085657

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Molecule Features

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: 1660.00

Molecular Weight (Monoisotopic): 1658.9508

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References

1.  (2019)  Organic compounds, 

Source

Source(1):

• Patent Bioactivity Data