ethyl 4-((8S,11S,14S,17S,E)-14-sec-butyl-17-((S)-2-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-11-isobutyl-19-methyl-3,9,12,15-tetraoxo-2-oxa-10,13,16-triazaicos-4-en-8-ylcarbamoyl)thiazole-2-carboxylate

ID: ALA5269766

Chembl Id: CHEMBL5269766

Max Phase: Preclinical

Molecular Formula: C54H76N10O12S

Molecular Weight: 1089.33

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1nc(C(=O)N[C@@H](CC/C=C/C(=O)OC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(N)=O)C(C)CC)cs1

Standard InChI:  InChI=1S/C54H76N10O12S/c1-9-32(7)44(62-47(68)37(25-30(3)4)58-46(67)36(19-13-14-22-43(65)75-8)57-48(69)40-29-77-51(61-40)54(74)76-10-2)50(71)60-38(26-31(5)6)52(72)64-24-16-21-42(64)49(70)59-39(53(73)63-23-15-20-41(63)45(55)66)27-33-28-56-35-18-12-11-17-34(33)35/h11-12,14,17-18,22,28-32,36-39,41-42,44,56H,9-10,13,15-16,19-21,23-27H2,1-8H3,(H2,55,66)(H,57,69)(H,58,67)(H,59,70)(H,60,71)(H,62,68)/b22-14+/t32?,36-,37-,38-,39-,41-,42-,44-/m0/s1

Standard InChI Key:  VLUNOYAAHDLCKM-YPDFCJJDSA-N

Alternative Forms

1. Parent:

   

   ALA5269766

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1089.33

Molecular Weight (Monoisotopic): 1088.5365

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References

1. Al-Horani RA, Kar S..  (2020)  Factor XIIIa inhibitors as potential novel drugs for venous thromboembolism.,  200  [PMID:32502864] [10.1016/j.ejmech.2020.112442]

Source

Source(1):

• Scientific Literature