(CH3)2PhC(CO)His-Trp-Ala-Val-DAla-His-DPro(psi)Phe-NH2

ID: ALA409598

PubChem CID: 9988765

Max Phase: Preclinical

Molecular Formula: C58H74N14O8

Molecular Weight: 1095.32

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(C)(C)c1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O

Standard InChI: InChI=1S/C58H74N14O8/c1-34(2)49(55(78)67-35(3)51(74)69-48(27-41-30-61-33-65-41)56(79)72-23-15-20-42(72)31-63-45(50(59)73)24-37-16-9-7-10-17-37)71-52(75)36(4)66-53(76)46(25-38-28-62-44-22-14-13-21-43(38)44)68-54(77)47(26-40-29-60-32-64-40)70-57(80)58(5,6)39-18-11-8-12-19-39/h7-14,16-19,21-22,28-30,32-36,42,45-49,62-63H,15,20,23-27,31H2,1-6H3,(H2,59,73)(H,60,64)(H,61,65)(H,66,76)(H,67,78)(H,68,77)(H,69,74)(H,70,80)(H,71,75)/t35-,36+,42-,45+,46+,47+,48+,49+/m1/s1

Standard InChI Key: WFFZIWVAARGKTO-LJOUGXQPSA-N

Molfile:

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M  END

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: 1095.32	Molecular Weight (Monoisotopic): 1094.5814	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]

(CH3)2PhC(CO)His-Trp-Ala-Val-DAla-His-DPro(psi)Phe-NH2

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source