1-[20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzyl)-17-isopropyl-13,16,19,22,25-pentaoxo-7,9-dithia-12,15,18,21,24-pentaaza-spiro[5.20]hexacosane-11-carbonyl]-pyrrolidine-2-carboxylic acid 4-aminomethyl-benzylamide

ID: ALA405308

Chembl Id: CHEMBL405308

PubChem CID: 44351357

Max Phase: Preclinical

Molecular Formula: C54H73N9O9S2

Molecular Weight: 1056.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)N3CCCC3C(=O)NCc3ccc(CN)cc3)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1

Standard InChI:  InChI=1S/C54H73N9O9S2/c1-4-72-39-21-19-36(20-22-39)27-40-48(66)59-41(26-35-12-7-5-8-13-35)50(68)62-47(34(2)3)52(70)60-42(28-45(56)64)49(67)61-43(32-73-33-74-54(29-46(65)58-40)23-9-6-10-24-54)53(71)63-25-11-14-44(63)51(69)57-31-38-17-15-37(30-55)16-18-38/h5,7-8,12-13,15-22,34,40-44,47H,4,6,9-11,14,23-33,55H2,1-3H3,(H2,56,64)(H,57,69)(H,58,65)(H,59,66)(H,60,70)(H,61,67)(H,62,68)/t40-,41-,42-,43-,44?,47+/m1/s1

Standard InChI Key:  CFAHBUXQQPVJNY-WGIQCNIDSA-N

Alternative Forms

1. Parent:

   

   ALA405308

   1-[20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzyl)-17-isopropyl-13,16,19,22,25-pentaoxo-7,9-dithia-12,15,18,21,24-pentaaza-spiro[5.20]hexacosane-11-carbonyl]-pyrrolidine-2-carboxylic acid 4-aminomethyl-benzylamide

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: 1056.37

Molecular Weight (Monoisotopic): 1055.4973

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References

1. Callahan JF, Ashton-Shue D, Bryan HG, Bryan WM, Heckman GD, Kinter LB, McDonald JE, Moore ML, Schmidt DB, Silvestri JS..  (1989)  Structure-activity relationships of novel vasopressin antagonists containing C-terminal diaminoalkanes and (aminoalkyl)guanidines.,  32  (2): [PMID:2521519] [10.1021/jm00122a017]

Source

Source(1):

• Scientific Literature