(S)-N-(1-(2-((S)-1-amino-1-oxo-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)propan-2-ylamino)-2-oxoethylamino)-2-methyl-1-oxopropan-2-yl)-1-((3S,6S,9S,12S,15S,18S)-18-amino-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-sec-butyl-15-(4-hydroxybenzyl)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexaazacyclohenicosane-3-carbonyl)pyrrolidine-2-carboxamide

ID: ALA5286119

Chembl Id: CHEMBL5286119

Max Phase: Preclinical

Molecular Formula: C52H80N14O20

Molecular Weight: 1221.29

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C52H80N14O20/c1-5-23(2)38-48(82)60-27(13-14-34(54)69)44(78)62-29(18-35(55)70)45(79)63-30(19-57-36(71)15-12-26(53)43(77)61-28(46(80)64-38)17-24-8-10-25(68)11-9-24)49(83)66-16-6-7-32(66)47(81)65-52(3,4)51(84)58-20-37(72)59-31(42(56)76)22-85-50-41(75)40(74)39(73)33(21-67)86-50/h8-11,23,26-33,38-41,50,67-68,73-75H,5-7,12-22,53H2,1-4H3,(H2,54,69)(H2,55,70)(H2,56,76)(H,57,71)(H,58,84)(H,59,72)(H,60,82)(H,61,77)(H,62,78)(H,63,79)(H,64,80)(H,65,81)/t23-,26-,27-,28-,29-,30-,31-,32-,33+,38-,39+,40-,41+,50+/m0/s1

Standard InChI Key:  HCNMRGIEDIBDSF-FQZVCFEXSA-N

Alternative Forms

1. Parent:

   

   ALA5286119

   ---

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: 1221.29

Molecular Weight (Monoisotopic): 1220.5673

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References

1. Szabó LZ, Tanguturi P, Goodman HJ, Sprőber S, Liu C, Al-Obeidi F, Bartlett MJ, Falk T, Kumirov VK, Heien ML, Streicher JM, Polt R..  (2023)  Structure-Based Design of Glycosylated Oxytocin Analogues with Improved Selectivity and Antinociceptive Activity.,  14  (2.0): [PMID:36793431] [10.1021/acsmedchemlett.2c00455]

Source

Source(1):

• Scientific Literature