(2S,4S)-1-(4-(aminomethyl)-3-methoxybenzoyl)-4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-N-((1S,2R)-2-phenylcyclohexyl)pyrrolidine-2-carboxamide

ID: ALA4441232

Chembl Id: CHEMBL4441232

PubChem CID: 121488127

Max Phase: Preclinical

Molecular Formula: C31H38N6O3

Molecular Weight: 542.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)ccc1CN

Standard InChI:  InChI=1S/C31H38N6O3/c1-40-29-15-22(13-14-23(29)17-32)31(39)36-18-24(37-19-27(34-35-37)21-11-12-21)16-28(36)30(38)33-26-10-6-5-9-25(26)20-7-3-2-4-8-20/h2-4,7-8,13-15,19,21,24-26,28H,5-6,9-12,16-18,32H2,1H3,(H,33,38)/t24-,25+,26-,28-/m0/s1

Standard InChI Key:  AYVQDWAWTUYBGU-RVUATISTSA-N

Alternative Forms

1. Parent:

   

   ALA4441232

   ---

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: 542.68

Molecular Weight (Monoisotopic): 542.3005

AlogP: 3.92

#Rotatable Bonds: 8

Polar Surface Area: 115.37

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.63

CX LogP: 3.35

CX LogD: 2.10

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.45

Np Likeness Score: -0.89

References

1. Brandl T, Simic O, Skaanderup PR, Namoto K, Berst F, Ehrhardt C, Schiering N, Mueller I, Woelcke J..  (2016)  Trypsin inhibitors for the treatment of pancreatitis.,  26  (17): [PMID:27476144] [10.1016/j.bmcl.2016.07.029]

Source

Source(1):

• Scientific Literature