cyclo(Dmpa-Phe(N3)-Phe-Val-Asn-Cys)-Pro-Lys-D-Tyr-NH2

ID: ALA2115364

PubChem CID: 71458135

Max Phase: Preclinical

Molecular Formula: C55H74N14O11S2

Molecular Weight: 1171.42

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)C(C)(C)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O

Standard InChI: InChI=1S/C55H74N14O11S2/c1-31(2)45-52(78)63-41(28-44(57)71)49(75)64-42(53(79)69-24-10-14-43(69)51(77)60-37(13-8-9-23-56)47(73)61-38(46(58)72)25-34-17-21-36(70)22-18-34)29-81-82-30-55(3,4)54(80)65-40(27-33-15-19-35(20-16-33)67-68-59)48(74)62-39(50(76)66-45)26-32-11-6-5-7-12-32/h5-7,11-12,15-22,31,37-43,45,70H,8-10,13-14,23-30,56H2,1-4H3,(H2,57,71)(H2,58,72)(H,60,77)(H,61,73)(H,62,74)(H,63,78)(H,64,75)(H,65,80)(H,66,76)/t37-,38-,39-,40-,41-,42-,43-,45-/m0/s1

Standard InChI Key: WXRKRODRLZRAGZ-HSLJZQCHSA-N

Molfile:

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M  CHG  2  15   1  26  -1
M  END

Associated Targets(non-human)

Avpr1a Vasopressin V1a receptor (612 Activities)

Discover Target: Avpr1a

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

AVPR2 Vasopressin V2 receptor (129 Activities)

Discover Target: AVPR2

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: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1171.42	Molecular Weight (Monoisotopic): 1170.5103	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. Barbeau D, Guay S, Neugebauer W, Escher E.. (1992) Preparation and biological activities of potential vasopressin photoaffinity labels., 35 (1): [PMID:1732523] [10.1021/jm00079a020]
2. Barbeau D, Guay S, Neugebauer W, Escher E.. (1992) Preparation and biological activities of potential vasopressin photoaffinity labels., 35 (1): [PMID:1732523] [10.1021/jm00079a020]

cyclo(Dmpa-Phe(N3)-Phe-Val-Asn-Cys)-Pro-Lys-D-Tyr-NH2

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source