PhCH2CH2(CO)His-Trp-Ala-Val-DAla-ThiAla-DPro(psi)Nle-NH2

ID: ALA439069

PubChem CID: 44359137

Max Phase: Preclinical

Molecular Formula: C55H74N12O8S

Molecular Weight: 1063.34

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCC(NC[C@H]1CCCN1C(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(C)C)C(N)=O

Standard InChI: InChI=1S/C55H74N12O8S/c1-6-7-20-43(49(56)69)59-31-39-17-13-24-67(39)55(75)46(28-40-18-14-25-76-40)65-50(70)34(4)62-54(74)48(33(2)3)66-51(71)35(5)61-52(72)44(26-37-29-58-42-21-12-11-19-41(37)42)64-53(73)45(27-38-30-57-32-60-38)63-47(68)23-22-36-15-9-8-10-16-36/h8-12,14-16,18-19,21,25,29-30,32-35,39,43-46,48,58-59H,6-7,13,17,20,22-24,26-28,31H2,1-5H3,(H2,56,69)(H,57,60)(H,61,72)(H,62,74)(H,63,68)(H,64,73)(H,65,70)(H,66,71)/t34-,35+,39-,43?,44+,45+,46+,48+/m1/s1

Standard InChI Key: FMVMWUCKEGBFSE-YSVVOKPZSA-N

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M  END

Associated Targets(non-human)

Grpr Gastrin releasing peptide receptor (132 Activities)

Discover Target: Grpr

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

NIH3T3 (5395 Activities)

Explore this target

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: 1063.34	Molecular Weight (Monoisotopic): 1062.5473	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. Leban JJ, Landavazo A, McDermed JD, Diliberto EJ, Jansen M, Stockstill B, Kull FC.. (1994) Potent gastrin-releasing peptide (GRP) antagonists derived from GRP (19-27) with a C-terminal DPro psi [CH2NH]Phe-NH2 and N-terminal aromatic residues., 37 (4): [PMID:8120863] [10.1021/jm00030a002]

PhCH2CH2(CO)His-Trp-Ala-Val-DAla-ThiAla-DPro(psi)Nle-NH2

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source