2-((S)-3-(1-benzyl-1H-imidazol-4-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-ylamino)-3-phenylpropanoic acid

ID: ALA3897627

Chembl Id: CHEMBL3897627

PubChem CID: 134134558

Max Phase: Preclinical

Molecular Formula: C32H30N4O3

Molecular Weight: 518.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C(Cc1ccccc1)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)Nc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C32H30N4O3/c37-31(34-27-16-15-25-13-7-8-14-26(25)18-27)29(35-30(32(38)39)17-23-9-3-1-4-10-23)19-28-21-36(22-33-28)20-24-11-5-2-6-12-24/h1-16,18,21-22,29-30,35H,17,19-20H2,(H,34,37)(H,38,39)/t29-,30?/m0/s1

Standard InChI Key:  GNYRICYSVMQDDM-UFXYQILXSA-N

Alternative Forms

1. Parent:

   

   ALA3897627

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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: 518.62

Molecular Weight (Monoisotopic): 518.2318

AlogP: 4.92

#Rotatable Bonds: 11

Polar Surface Area: 96.25

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.13

CX Basic pKa: 7.53

CX LogP: 3.09

CX LogD: 2.98

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -0.62

References

1.  (2010)  TRH-like peptide derivatives as inhibitors of the TRH-degrading ectoenzyme, 

Source

Source(1):

• Patent Bioactivity Data