(S)-2-((S)-5-guanidino-2-((S)-3-phenyl-2-((S)-pyrrolidine-2-carboxamido)propanamido)pentanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

ID: ALA4782986

PubChem CID: 102270377

Max Phase: Preclinical

Molecular Formula: C30H40N8O4

Molecular Weight: 576.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O

Standard InChI:  InChI=1S/C30H40N8O4/c31-26(39)25-17-20-10-4-5-11-21(20)18-38(25)29(42)23(13-7-15-35-30(32)33)36-28(41)24(16-19-8-2-1-3-9-19)37-27(40)22-12-6-14-34-22/h1-5,8-11,22-25,34H,6-7,12-18H2,(H2,31,39)(H,36,41)(H,37,40)(H4,32,33,35)/t22-,23-,24-,25-/m0/s1

Standard InChI Key:  WZKUPZOZUGSSGT-QORCZRPOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4782986

   H-Pro-Phe-Arg-Tic-NH2

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 576.70

Molecular Weight (Monoisotopic): 576.3173

AlogP: -0.35

#Rotatable Bonds: 12

Polar Surface Area: 195.53

Molecular Species: BASE

HBA: 6

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.13

CX Basic pKa: 11.69

CX LogP: -0.50

CX LogD: -4.63

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.10

Np Likeness Score: -0.16

References

1. Nguyen T,Marusich J,Li JX,Zhang Y.  (2020)  Neuropeptide FF and Its Receptors: Therapeutic Applications and Ligand Development.,  63  (21.0): [PMID:32673481] [10.1021/acs.jmedchem.0c00643]

Source

Source(1):

• Scientific Literature