1-[13-Benzyl-7-carbamoylmethyl-16-(4-ethoxy-benzyl)-10-isopropyl-20,20-dimethyl-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: ALA411587

Chembl Id: CHEMBL411587

PubChem CID: 44318009

Max Phase: Preclinical

Molecular Formula: C50H73N13O11S2

Molecular Weight: 1096.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(C[C@H]2NC(=O)CC(C)(C)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/C50H73N13O11S2/c1-6-74-31-18-16-30(17-19-31)23-33-43(68)59-34(22-29-12-8-7-9-13-29)45(70)62-41(28(2)3)47(72)60-35(24-38(51)64)44(69)61-36(27-75-76-50(4,5)25-40(66)57-33)48(73)63-21-11-15-37(63)46(71)58-32(14-10-20-55-49(53)54)42(67)56-26-39(52)65/h7-9,12-13,16-19,28,32-37,41H,6,10-11,14-15,20-27H2,1-5H3,(H2,51,64)(H2,52,65)(H,56,67)(H,57,66)(H,58,71)(H,59,68)(H,60,72)(H,61,69)(H,62,70)(H4,53,54,55)/t32-,33-,34-,35-,36-,37+,41+/m1/s1

Standard InChI Key:  RHLYUMPLHSJBPY-TUHVAHTNSA-N

Alternative Forms

1. Parent:

   

   ALA411587

   (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-dimethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentaz

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: 1096.35

Molecular Weight (Monoisotopic): 1095.4994

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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