(S)-4-((S)-1-((3S,6R,11R,14S,17S,20S,23S,26S,31aS)-3-((1H-imidazol-5-yl)methyl)-17-((1H-indol-3-yl)methyl)-14-(2-amino-2-oxoethyl)-6-((11S,14S)-11-((S)-1-amino-4-(methylthio)-1-oxobutan-2-ylcarbamoyl)-1,5,13,20-tetraoxo-1-(4-(3-oxo-3-(2-oxoazetidin-1-yl)propyl)phenylamino)-3-oxa-6,12,19-triazahenicosan-14-ylcarbamoyl)-23-((R)-1-hydroxyethyl)-26-isobutyl-20-isopropyl-1,4,12,15,18,21,24,27-octaoxooctacosahydro-1H-pyrrolo[2,1-j][1,2,5,8,11,14,17,20,23,26]dithiaoctaazacyclononacosin-11-ylamino)-3-methyl-1-oxobutan-2-ylamino)-3-((S)-2-acetamido-3-phenylpropanamido)-4-oxobutanoic acid

ID: ALA1689463

Chembl Id: CHEMBL1689463

PubChem CID: 53325417

Max Phase: Preclinical

Molecular Formula: C102H144N24O26S3

Molecular Weight: 2218.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(N)=O

Standard InChI:  InChI=1S/C102H144N24O26S3/c1-54(2)41-75-102(151)125-38-20-27-78(125)98(147)118-72(44-64-48-105-53-109-64)92(141)120-76(96(145)114-69(25-16-18-36-106-58(8)128)90(139)113-68(89(138)112-67(88(104)137)35-40-153-10)26-17-19-37-107-80(131)49-152-50-81(132)111-63-31-28-60(29-32-63)30-33-82(133)126-39-34-83(126)134)51-154-155-52-77(121-99(148)85(55(3)4)122-95(144)74(46-84(135)136)117-91(140)70(110-59(9)129)42-61-21-12-11-13-22-61)97(146)116-73(45-79(103)130)93(142)115-71(43-62-47-108-66-24-15-14-23-65(62)66)94(143)123-86(56(5)6)100(149)124-87(57(7)127)101(150)119-75/h11-15,21-24,28-29,31-32,47-48,53-57,67-78,85-87,108,127H,16-20,25-27,30,33-46,49-52H2,1-10H3,(H2,103,130)(H2,104,137)(H,105,109)(H,106,128)(H,107,131)(H,110,129)(H,111,132)(H,112,138)(H,113,139)(H,114,145)(H,115,142)(H,116,146)(H,117,140)(H,118,147)(H,119,150)(H,120,141)(H,121,148)(H,122,144)(H,123,143)(H,124,149)(H,135,136)/t57-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,85+,86+,87+/m1/s1

Standard InChI Key:  OCWAVXDKOXTVMR-DEHOOOJBSA-N

Alternative Forms

1. Parent:

   

   ALA1689463

   (3S)-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]amino]-1-oxohex

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2218.62

Molecular Weight (Monoisotopic): 2216.9846

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References

1. Bower KE, Lam SN, Oates BD, Del Rosario JR, Corner E, Osothprarop TF, Kinhikar AG, Hoye JA, Preston RR, Murphy RE, Campbell LA, Huang H, Jimenez J, Cao X, Chen G, Ainekulu ZW, Datt AB, Levin NJ, Doppalapudi VR, Pirie-Shepherd SR, Bradshaw C, Woodnutt G, Lappe RW..  (2011)  Evolution of potent and stable placental-growth-factor-1-targeting CovX-bodies from phage display peptide discovery.,  54  (5): [PMID:21280651] [10.1021/jm101226k]

Source

Source(1):

• Scientific Literature