(3S,9S,12S,18S,21S)-21-(2-((S)-2-(2-aminoacetamido)-5-guanidinopentanamido)acetamido)-12-(carboxymethyl)-3-((S)-1-((S)-2-((2S,11S,14S)-2,16-dicarboxy-1-hydroxy-11-((R)-1-hydroxyethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazahexadecan-14-ylcarbamoyl)pyrrolidin-1-yl)-4-methyl-1-oxopentan-2-ylcarbamoyl)-9,18-bis(3-guanidinopropyl)-5,8,11,14,17,20-hexaoxo-4,7,10,13,16,19-hexaazatricosane-1,23-dioic acid

ID: ALA4067904

Chembl Id: CHEMBL4067904

PubChem CID: 137632126

Max Phase: Preclinical

Molecular Formula: C65H108N26O28

Molecular Weight: 1701.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C65H108N26O28/c1-29(2)18-38(61(117)91-17-7-11-40(91)59(115)88-34(12-13-47(100)101)55(111)90-51(30(3)93)60(116)80-23-42(95)76-24-43(96)85-39(28-92)62(118)119)89-58(114)37(21-50(106)107)84-46(99)27-79-54(110)33(10-6-16-75-65(71)72)87-57(113)36(20-49(104)105)83-45(98)26-78-53(109)32(9-5-15-74-64(69)70)86-56(112)35(19-48(102)103)82-44(97)25-77-52(108)31(81-41(94)22-66)8-4-14-73-63(67)68/h29-40,51,92-93H,4-28,66H2,1-3H3,(H,76,95)(H,77,108)(H,78,109)(H,79,110)(H,80,116)(H,81,94)(H,82,97)(H,83,98)(H,84,99)(H,85,96)(H,86,112)(H,87,113)(H,88,115)(H,89,114)(H,90,111)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,118,119)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,51+/m1/s1

Standard InChI Key:  ICMJQIXGFJMTDS-QIDPRFCVSA-N

Alternative Forms

1. Parent:

   

   ALA4067904

   ---

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: 1701.73

Molecular Weight (Monoisotopic): 1700.7826

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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