1-[13-Benzyl-19-carbamoylmethyl-10-(4-ethoxy-benzyl)-16-isopropyl-8,11,14,17,20-pentaoxo-9,12,15,18,21-pentaaza-spiro[5.19]pentacosane-22-carbonyl]-pyrrolidine-2-carboxylic acid (1-carbamoyl-4-guanidino-butyl)-amide

ID: ALA2372316

PubChem CID: 73350258

Max Phase: Preclinical

Molecular Formula: C53H78N12O10

Molecular Weight: 1043.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)CCCC(C(=O)N3CCC[C@@H]3C(=O)N[C@@H](CCCN=C(N)N)C(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/C53H78N12O10/c1-4-75-35-21-19-34(20-22-35)29-38-46(69)62-39(28-33-14-7-5-8-15-33)48(71)64-44(32(2)3)50(73)63-40(30-42(54)66)47(70)61-37(16-11-25-53(31-43(67)59-38)23-9-6-10-24-53)51(74)65-27-13-18-41(65)49(72)60-36(45(55)68)17-12-26-58-52(56)57/h5,7-8,14-15,19-22,32,36-41,44H,4,6,9-13,16-18,23-31H2,1-3H3,(H2,54,66)(H2,55,68)(H,59,67)(H,60,72)(H,61,70)(H,62,69)(H,63,73)(H,64,71)(H4,56,57,58)/t36-,37?,38+,39-,40-,41+,44-/m0/s1

Standard InChI Key:  ZUMPOMZMYPMDJG-KUJGFEKRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2372316

   (2R)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S)-19-(2-amino-2-oxoethyl)-13-benzyl-10-[(4-ethoxyphenyl)methyl]-8,11,14,17,20-pentaoxo-16-propan-2-yl-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carbonyl]pyrrolidine

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: 1043.28

Molecular Weight (Monoisotopic): 1042.5964

AlogP: ┄

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Np Likeness Score: ┄

References

1. Moore ML, Albrightson C, Brickson B, Bryan HG, Caldwell N, Callahan JF, Foster J, Kinter LB, Newlander KA, Schmidt DB..  (1988)  Dicarbavasopressin antagonist analogues exhibit reduced in vivo agonist activity.,  31  (8): [PMID:3397986] [10.1021/jm00403a001]

Source

Source(1):

• Scientific Literature