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

ID: ALA262756

PubChem CID: 44359203

Max Phase: Preclinical

Molecular Formula: C57H72N14O8

Molecular Weight: 1081.29

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)CCc1ccccc1)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/C57H72N14O8/c1-34(2)50(56(78)66-35(3)52(74)69-48(27-41-30-60-33-64-41)57(79)71-23-13-18-42(71)31-62-45(51(58)73)24-38-16-9-6-10-17-38)70-53(75)36(4)65-54(76)46(25-39-28-61-44-20-12-11-19-43(39)44)68-55(77)47(26-40-29-59-32-63-40)67-49(72)22-21-37-14-7-5-8-15-37/h5-12,14-17,19-20,28-30,32-36,42,45-48,50,61-62H,13,18,21-27,31H2,1-4H3,(H2,58,73)(H,59,63)(H,60,64)(H,65,76)(H,66,78)(H,67,72)(H,68,77)(H,69,74)(H,70,75)/t35-,36-,42-,45-,46-,47-,48-,50-/m0/s1

Standard InChI Key: XLYQOKWAPHMGLO-UMGZNUPLSA-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: 1081.29	Molecular Weight (Monoisotopic): 1080.5658	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-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