US8822505, 4

ID: ALA3671325

Chembl Id: CHEMBL3671325

PubChem CID: 71679219

Max Phase: Preclinical

Molecular Formula: C31H32Cl2F3N5O7S

Molecular Weight: 746.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N1CC(C(=O)N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)(c2ccc(Cl)cn2)C1

Standard InChI:  InChI=1S/C31H32Cl2F3N5O7S/c1-28(2,3)48-27(44)40-15-30(16-40,24-7-4-18(32)12-38-24)26(43)41-13-20(11-22(41)25(42)39-29(14-37)8-9-29)49(45,46)23-6-5-19(10-21(23)33)47-17-31(34,35)36/h4-7,10,12,20,22H,8-9,11,13,15-17H2,1-3H3,(H,39,42)/t20-,22+/m1/s1

Standard InChI Key:  JCEQLYSTWCEKGP-IRLDBZIGSA-N

Alternative Forms

1. Parent:

   

   ALA3671325

   tert-butyl 3-(5-chloropyridin-2-yl)-3-[(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 746.59

Molecular Weight (Monoisotopic): 745.1352

AlogP: 4.43

#Rotatable Bonds: 8

Polar Surface Area: 159.00

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.66

CX Basic pKa: 2.23

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.41

Np Likeness Score: -1.33

References

1.  (2014)  Azetidine derivatives, 

Source

Source(1):

• BindingDB Database