(S)-N-((S)-1-(2-((S)-1-amino-3-((2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-1-oxopropan-2-ylamino)-2-oxoethylamino)-4-methyl-1-oxopentan-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)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexaazacycloicosane-3-carbonyl)pyrrolidine-2-carboxamide

ID: ALA5279634

Max Phase: Preclinical

Molecular Formula: C59H92N14O25

Molecular Weight: 1397.46

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[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/C59H92N14O25/c1-5-25(4)42-56(93)67-29(12-13-38(61)77)52(89)69-32(18-39(62)78)53(90)71-33(19-64-40(79)17-28(60)50(87)68-31(54(91)72-42)16-26-8-10-27(76)11-9-26)57(94)73-14-6-7-35(73)55(92)70-30(15-24(2)3)51(88)65-20-41(80)66-34(49(63)86)23-95-58-47(85)45(83)48(37(22-75)97-58)98-59-46(84)44(82)43(81)36(21-74)96-59/h8-11,24-25,28-37,42-48,58-59,74-76,81-85H,5-7,12-23,60H2,1-4H3,(H2,61,77)(H2,62,78)(H2,63,86)(H,64,79)(H,65,88)(H,66,80)(H,67,93)(H,68,87)(H,69,89)(H,70,92)(H,71,90)(H,72,91)/t25-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,42-,43-,44-,45+,46+,47+,48+,58+,59-/m0/s1

Standard InChI Key: ZFGWUINLTPUIHH-AIUXFYIVSA-N

Molfile:

 
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M  END

Associated Targets(Human)

OXTR Tclin Oxytocin receptor (1962 Activities)

Discover Target: OXTR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

Discover Target: AVPR1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AVPR1B Tclin Vasopressin V1b receptor (1301 Activities)

Discover Target: AVPR1B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 1397.46	Molecular Weight (Monoisotopic): 1396.6358	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]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source