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

ID: ALA4476255

Chembl Id: CHEMBL4476255

PubChem CID: 146680900

Max Phase: Preclinical

Molecular Formula: C33H36N6O3

Molecular Weight: 564.69

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H36N6O3/c1-42-31-16-25(14-15-26(31)18-34)33(41)38-20-27(39-21-29(36-37-39)24-12-13-24)17-30(38)32(40)35-19-28(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,14-16,21,24,27-28,30H,12-13,17-20,34H2,1H3,(H,35,40)/t27-,30-/m0/s1

Standard InChI Key:  ZXPHIYQTYJUUQW-FIBWVYCGSA-N

Alternative Forms

1. Parent:

   

   ALA4476255

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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: 564.69

Molecular Weight (Monoisotopic): 564.2849

AlogP: 4.03

#Rotatable Bonds: 10

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: 3.57

CX LogD: 2.32

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.30

Np Likeness Score: -0.99

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