(S)-2-((S)-2-((S)-1-((3S,6R,11R,14S,17S,20S,23S,26S,31aS)-3-((1H-indol-3-yl)methyl)-11-((S)-2-((S)-2-((S)-2-acetamido-3-phenylpropanamido)-4-(methylthio)butanamido)-3-methylbutanamido)-14-(2-amino-2-oxoethyl)-17-(4-hydroxybenzyl)-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]dithiaoctaazacyclononacosine-6-carbonyl)pyrrolidine-2-carboxamido)-4-(methylthio)butanamido)pentanediamide

ID: ALA1689449

Chembl Id: CHEMBL1689449

PubChem CID: 51351132

Max Phase: Preclinical

Molecular Formula: C86H123N19O20S4

Molecular Weight: 1871.31

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O)C(C)C

Standard InChI:  InChI=1S/C86H123N19O20S4/c1-44(2)36-62-85(124)104-32-16-23-66(104)81(120)97-60(39-51-41-90-54-21-15-14-20-53(51)54)76(115)100-64(86(125)105-33-17-22-65(105)80(119)94-56(30-34-126-9)73(112)92-55(72(89)111)28-29-67(87)109)43-129-128-42-63(99-82(121)69(45(3)4)101-74(113)57(31-35-127-10)93-75(114)58(91-48(8)107)37-49-18-12-11-13-19-49)79(118)96-61(40-68(88)110)77(116)95-59(38-50-24-26-52(108)27-25-50)78(117)102-70(46(5)6)83(122)103-71(47(7)106)84(123)98-62/h11-15,18-21,24-27,41,44-47,55-66,69-71,90,106,108H,16-17,22-23,28-40,42-43H2,1-10H3,(H2,87,109)(H2,88,110)(H2,89,111)(H,91,107)(H,92,112)(H,93,114)(H,94,119)(H,95,116)(H,96,118)(H,97,120)(H,98,123)(H,99,121)(H,100,115)(H,101,113)(H,102,117)(H,103,122)/t47-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,69+,70+,71+/m1/s1

Standard InChI Key:  JKSNIUWDWKYYEB-PDPJFOOUSA-N

Alternative Forms

1. Parent:

   

   ALA1689449

   Ac-Phe-Met-Val-Cys(1)-Asn-Tyr-Val-Thr-Leu-Pro-Trp-Cys(1)-Pro-Met-Gln-NH2

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1871.31

Molecular Weight (Monoisotopic): 1869.8075

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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