(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(4-pyridylmethyl)pyrrolidine-2-carboxamide 2,2,2-trifluoroacetic acid

ID: ALA4465587

Chembl Id: CHEMBL4465587

PubChem CID: 155531210

Max Phase: Preclinical

Molecular Formula: C30H30F6N4O6

Molecular Weight: 428.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1)C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C26H28N4O2.2C2HF3O2/c27-24(23(20-8-3-1-4-9-20)21-10-5-2-6-11-21)26(32)30-17-7-12-22(30)25(31)29-18-19-13-15-28-16-14-19;2*3-2(4,5)1(6)7/h1-6,8-11,13-16,22-24H,7,12,17-18,27H2,(H,29,31);2*(H,6,7)/t22-,24+;;/m0../s1

Standard InChI Key:  SBMKADBAXZGLKE-PRMRSNQMSA-N

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: 428.54

Molecular Weight (Monoisotopic): 428.2212

AlogP: 2.85

#Rotatable Bonds: 7

Polar Surface Area: 88.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.66

CX LogP: 2.24

CX LogD: 1.78

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -0.71

References

1. Ngo K, Collins-Kautz C, Gerstenecker S, Wagner B, Heine A, Klebe G..  (2020)  Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?,  63  (6): [PMID:32011145] [10.1021/acs.jmedchem.9b02061]

Source

Source(1):

• Scientific Literature