(S)-N-(1-((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-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: ALA5271164

Chembl Id: CHEMBL5271164

Max Phase: Preclinical

Molecular Formula: C50H77N13O19

Molecular Weight: 1164.24

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)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/C50H77N13O19/c1-5-22(2)36-46(78)56-26(13-14-33(52)66)42(74)58-28(18-34(53)67)43(75)59-29(19-55-35(68)15-12-25(51)41(73)57-27(44(76)61-36)17-23-8-10-24(65)11-9-23)47(79)63-16-6-7-31(63)45(77)62-50(3,4)49(80)60-30(40(54)72)21-81-48-39(71)38(70)37(69)32(20-64)82-48/h8-11,22,25-32,36-39,48,64-65,69-71H,5-7,12-21,51H2,1-4H3,(H2,52,66)(H2,53,67)(H2,54,72)(H,55,68)(H,56,78)(H,57,73)(H,58,74)(H,59,75)(H,60,80)(H,61,76)(H,62,77)/t22-,25-,26-,27-,28-,29-,30-,31-,32+,36-,37+,38-,39+,48+/m0/s1

Standard InChI Key:  FFRLSGZMLSLTJH-SLWDCMFNSA-N

Alternative Forms

1. Parent:

   

   ALA5271164

   ---

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: 1164.24

Molecular Weight (Monoisotopic): 1163.5459

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

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