(2S,4S)-1-(4-(aminomethyl)benzoyl)-4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide

ID: ALA4448473

Chembl Id: CHEMBL4448473

PubChem CID: 131955087

Max Phase: Preclinical

Molecular Formula: C32H34N6O2

Molecular Weight: 534.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCc1ccc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCC(c2ccccc2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C32H34N6O2/c33-18-22-11-13-26(14-12-22)32(40)37-20-27(38-21-29(35-36-38)25-15-16-25)17-30(37)31(39)34-19-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,25,27-28,30H,15-20,33H2,(H,34,39)/t27-,30-/m0/s1

Standard InChI Key:  YBZBHUMSHGXQNF-FIBWVYCGSA-N

Alternative Forms

1. Parent:

   

   ALA4448473

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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: 534.66

Molecular Weight (Monoisotopic): 534.2743

AlogP: 4.02

#Rotatable Bonds: 9

Polar Surface Area: 106.14

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.16

CX LogP: 3.72

CX LogD: 1.97

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.34

Np Likeness Score: -1.03

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