(2S,11S,14S)-14-((S)-1-((2S,5S,11S,14S,20S)-32-amino-5,14-bis(carboxymethyl)-11,20-bis(3-guanidinopropyl)-2-isobutyl-4,7,10,13,16,19,22,25,28,31-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazadotriacontane)pyrrolidine-2-carboxamido)-11-((R)-1-hydroxyethyl)-2-(hydroxymethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazaheptadecane-1,17-dioic acid

ID: ALA4085518

Chembl Id: CHEMBL4085518

PubChem CID: 137648507

Max Phase: Preclinical

Molecular Formula: C59H97N23O26

Molecular Weight: 1544.56

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)CNC(=O)CNC(=O)CNC(=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/C59H97N23O26/c1-27(2)15-34(56(106)82-14-6-9-36(82)54(104)79-31(10-11-45(93)94)51(101)81-48(28(3)84)55(105)73-21-40(88)70-23-42(90)77-35(26-83)57(107)108)80-53(103)33(17-47(97)98)76-44(92)25-72-50(100)30(8-5-13-66-59(63)64)78-52(102)32(16-46(95)96)75-43(91)24-71-49(99)29(7-4-12-65-58(61)62)74-41(89)22-69-39(87)20-68-38(86)19-67-37(85)18-60/h27-36,48,83-84H,4-26,60H2,1-3H3,(H,67,85)(H,68,86)(H,69,87)(H,70,88)(H,71,99)(H,72,100)(H,73,105)(H,74,89)(H,75,91)(H,76,92)(H,77,90)(H,78,102)(H,79,104)(H,80,103)(H,81,101)(H,93,94)(H,95,96)(H,97,98)(H,107,108)(H4,61,62,65)(H4,63,64,66)/t28-,29+,30+,31+,32+,33+,34+,35+,36+,48+/m1/s1

Standard InChI Key:  OTPJHCLEDMTCQA-NMYCIVIXSA-N

Alternative Forms

1. Parent:

   

   ALA4085518

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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: 1544.56

Molecular Weight (Monoisotopic): 1543.6975

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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