(S)-N-((S)-1-(2-amino-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)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexaazacyclohenicosane-3-carbonyl)pyrrolidine-2-carboxamide

ID: ALA5266871

Max Phase: Preclinical

Molecular Formula: C45H69N13O13

Molecular Weight: 1000.12

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)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI: InChI=1S/C45H69N13O13/c1-5-23(4)37-44(70)52-27(13-14-33(47)60)40(66)54-30(19-34(48)61)41(67)56-31(45(71)58-16-6-7-32(58)43(69)55-28(17-22(2)3)39(65)51-21-35(49)62)20-50-36(63)15-12-26(46)38(64)53-29(42(68)57-37)18-24-8-10-25(59)11-9-24/h8-11,22-23,26-32,37,59H,5-7,12-21,46H2,1-4H3,(H2,47,60)(H2,48,61)(H2,49,62)(H,50,63)(H,51,65)(H,52,70)(H,53,64)(H,54,66)(H,55,69)(H,56,67)(H,57,68)/t23-,26-,27-,28-,29-,30-,31-,32-,37-/m0/s1

Standard InChI Key: JMZZFTOXWLKHFU-GIISNQDKSA-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: 1000.12	Molecular Weight (Monoisotopic): 999.5138	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]

(S)-N-((S)-1-(2-amino-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)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexaazacyclohenicosane-3-carbonyl)pyrrolidine-2-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source