CH3(Ph)CHCH2(CO)His-Trp-Ala-Val-DAla-His-DPro(psi)Phe-NH2 (R)

ID: ALA2112786

PubChem CID: 10441206

Max Phase: Preclinical

Molecular Formula: C58H74N14O8

Molecular Weight: 1095.32

Molecule Type: Small molecule

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@@H](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)51(57(79)67-36(4)53(75)70-49(27-42-30-61-33-65-42)58(80)72-22-14-19-43(72)31-63-46(52(59)74)24-38-15-8-6-9-16-38)71-54(76)37(5)66-55(77)47(25-40-28-62-45-21-13-12-20-44(40)45)69-56(78)48(26-41-29-60-32-64-41)68-50(73)23-35(3)39-17-10-7-11-18-39/h6-13,15-18,20-21,28-30,32-37,43,46-49,51,62-63H,14,19,22-27,31H2,1-5H3,(H2,59,74)(H,60,64)(H,61,65)(H,66,77)(H,67,79)(H,68,73)(H,69,78)(H,70,75)(H,71,76)/t35-,36-,37+,43-,46+,47+,48+,49+,51+/m1/s1

Standard InChI Key:  AKDUACLJHDWULK-HQFKTRHESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2112786

   (2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(3R)-3-phenylbutanoyl]amino]propanoy

Molecule Features

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]

Source

Source(1):

• Scientific Literature