(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(6-amino-3-pyridyl)methyl]pyrrolidine-2-carboxamide 2,2,2-trifluoroacetic acid

ID: ALA4513436

Chembl Id: CHEMBL4513436

PubChem CID: 155538855

Max Phase: Preclinical

Molecular Formula: C24H27F6N5O6

Molecular Weight: 367.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C20H25N5O2.2C2HF3O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-18(22)23-12-15;2*3-2(4,5)1(6)7/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26);2*(H,6,7)/t16-,17+;;/m1../s1

Standard InChI Key:  HQDQKMVQJREOAX-LWPKXAGOSA-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: 367.45

Molecular Weight (Monoisotopic): 367.2008

AlogP: 0.84

#Rotatable Bonds: 6

Polar Surface Area: 114.34

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.73

CX LogP: 0.50

CX LogD: -0.02

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -0.52

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