(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)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexaazacycloicosane-3-carbonyl)pyrrolidine-2-carboxamide

ID: ALA5281925

Max Phase: Preclinical

Molecular Formula: C44H67N13O13

Molecular Weight: 986.10

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

Standard InChI: InChI=1S/C44H67N13O13/c1-5-22(4)36-43(69)51-26(12-13-32(46)59)39(65)53-29(18-33(47)60)40(66)55-30(44(70)57-14-6-7-31(57)42(68)54-27(15-21(2)3)38(64)50-20-34(48)61)19-49-35(62)17-25(45)37(63)52-28(41(67)56-36)16-23-8-10-24(58)11-9-23/h8-11,21-22,25-31,36,58H,5-7,12-20,45H2,1-4H3,(H2,46,59)(H2,47,60)(H2,48,61)(H,49,62)(H,50,64)(H,51,69)(H,52,63)(H,53,65)(H,54,68)(H,55,66)(H,56,67)/t22-,25-,26-,27-,28-,29-,30-,31-,36-/m0/s1

Standard InChI Key: POFUOTNWXOEIBC-FBNOEUQTSA-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: 986.10	Molecular Weight (Monoisotopic): 985.4981	AlogP: -5.48	#Rotatable Bonds: 17
Polar Surface Area: 428.63	Molecular Species: NEUTRAL	HBA: 14	HBD: 13
#RO5 Violations: 3	HBA (Lipinski): 26	HBD (Lipinski): 17	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.50	CX Basic pKa: 7.05	CX LogP: -6.40	CX LogD: -6.56
Aromatic Rings: 1	Heavy Atoms: 70	QED Weighted: 0.07	Np Likeness Score: 0.36

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)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexaazacycloicosane-3-carbonyl)pyrrolidine-2-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source