3-[(3S,6S,12S,38S,41S,44S)-6-(carboxymethyl)-12-(3-guanidinopropyl)-38-[(1R)-1-hydroxyethyl]-3-isobutyl-2,5,8,11,14,17,20,23,26,29,32,35,37,40,43-pentadecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,36,39,42-pentadecazabicyclo[42.3.0]heptatetracontan-41-yl]propanoic acid

ID: ALA4079738

Chembl Id: CHEMBL4079738

PubChem CID: 137650356

Max Phase: Preclinical

Molecular Formula: C47H74N18O20

Molecular Weight: 1211.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C47H74N18O20/c1-22(2)12-27-45(84)65-11-5-7-28(65)43(82)61-25(8-9-37(75)76)41(80)63-39(23(3)66)44(83)64-47(85)58-19-34(72)55-17-32(70)53-15-30(68)51-14-29(67)52-16-31(69)54-18-33(71)56-20-35(73)59-24(6-4-10-50-46(48)49)40(79)57-21-36(74)60-26(13-38(77)78)42(81)62-27/h22-28,39,66H,4-21H2,1-3H3,(H,51,68)(H,52,67)(H,53,70)(H,54,69)(H,55,72)(H,56,71)(H,57,79)(H,59,73)(H,60,74)(H,61,82)(H,62,81)(H,63,80)(H,75,76)(H,77,78)(H4,48,49,50)(H2,58,64,83,85)/t23-,24+,25+,26+,27+,28+,39+/m1/s1

Standard InChI Key:  KOXJJORRJNERRP-XCZOQMBCSA-N

Alternative Forms

1. Parent:

   

   ALA4079738

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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: 1211.21

Molecular Weight (Monoisotopic): 1210.5327

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References

1. Wu Z, Cheng X, Hong H, Zhao X, Zhou Z..  (2017)  New potent and selective αvβ3 integrin ligands: Macrocyclic peptides containing RGD motif synthesized by sortase A-mediated ligation.,  27  (9): [PMID:28351594] [10.1016/j.bmcl.2017.03.035]

Source

Source(1):

• Scientific Literature