(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S)-30-(3-Guanidino-propyl)-27-((R)-1-hydroxy-ethyl)-12,21-diisobutyl-9,15,18-trimethyl-2,8,11,14,17,20,23,26,29,32-decaoxo-1,7,10,13,16,19,22,25,28,31-decaaza-tricyclo[31.3.0.0(3,7)]hexatriacont-24-yl]-acetic acid

ID: ALA4565835

Chembl Id: CHEMBL4565835

PubChem CID: 155545309

Max Phase: Preclinical

Molecular Formula: C45H75N13O13

Molecular Weight: 1006.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O

Standard InChI:  InChI=1S/C45H75N13O13/c1-21(2)18-28-39(66)51-25(7)43(70)58-17-11-14-32(58)44(71)57-16-10-13-31(57)41(68)52-27(12-9-15-48-45(46)47)37(64)56-34(26(8)59)42(69)55-30(20-33(60)61)40(67)54-29(19-22(3)4)38(65)50-23(5)35(62)49-24(6)36(63)53-28/h21-32,34,59H,9-20H2,1-8H3,(H,49,62)(H,50,65)(H,51,66)(H,52,68)(H,53,63)(H,54,67)(H,55,69)(H,56,64)(H,60,61)(H4,46,47,48)/t23-,24-,25-,26+,27-,28-,29-,30-,31-,32+,34-/m0/s1

Standard InChI Key:  ITGNWGGHINGSKX-DGYQUFSYSA-N

Alternative Forms

1. Parent:

   

   ALA4565835

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1006.17

Molecular Weight (Monoisotopic): 1005.5607

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References

1. Reichart F, Maltsev OV, Kapp TG, Räder AFB, Weinmüller M, Marelli UK, Notni J, Wurzer A, Beck R, Wester HJ, Steiger K, Di Maro S, Di Leva FS, Marinelli L, Nieberler M, Reuning U, Schwaiger M, Kessler H..  (2019)  Selective Targeting of Integrin αvβ8 by a Highly Active Cyclic Peptide.,  62  (4): [PMID:30657681] [10.1021/acs.jmedchem.8b01588]

Source

Source(1):

• Scientific Literature