1-[13-Benzyl-7-carbamoylmethyl-16-(4-ethoxy-benzyl)-20,20-diethyl-10-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaza-cycloicosane-4-carbonyl]-pyrrolidine-2-carboxylic acid [1-(carbamoylmethyl-carbamoyl)-4-guanidino-butyl]-amide

ID: ALA404820

Chembl Id: CHEMBL404820

PubChem CID: 44317966

Max Phase: Preclinical

Molecular Formula: C52H77N13O11S2

Molecular Weight: 1124.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(C[C@H]2NC(=O)CC(CC)(CC)SSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O)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/C52H77N13O11S2/c1-6-52(7-2)27-42(68)59-35(25-32-18-20-33(21-19-32)76-8-3)45(70)61-36(24-31-14-10-9-11-15-31)47(72)64-43(30(4)5)49(74)62-37(26-40(53)66)46(71)63-38(29-77-78-52)50(75)65-23-13-17-39(65)48(73)60-34(16-12-22-57-51(55)56)44(69)58-28-41(54)67/h9-11,14-15,18-21,30,34-39,43H,6-8,12-13,16-17,22-29H2,1-5H3,(H2,53,66)(H2,54,67)(H,58,69)(H,59,68)(H,60,73)(H,61,70)(H,62,74)(H,63,71)(H,64,72)(H4,55,56,57)/t34-,35-,36-,37-,38-,39+,43+/m1/s1

Standard InChI Key:  IYBJSRHJCBIAAN-PBULFYHOSA-N

Alternative Forms

1. Parent:

   

   ALA404820

   (2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(4S,7R,10S,13R,16R)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-ethoxyphenyl)methyl]-20,20-diethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentaza

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: 1124.40

Molecular Weight (Monoisotopic): 1123.5307

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References

1. Yim NC, Moore ML, Huffman WF, Bryan HG, Chang HL, Kinter LB, Edwards R, Stassen FL, Schmidt D, Heckman G..  (1986)  Potent antagonists of vasopressin antidiuretic activity that lack the beta,beta-cyclopentamethylene-beta-mercaptopropionic acid substitution at position 1.,  29  (12): [PMID:2946863] [10.1021/jm00162a001]

Source

Source(1):

• Scientific Literature