US8822505, 33

ID: ALA3671345

Chembl Id: CHEMBL3671345

PubChem CID: 71680223

Max Phase: Preclinical

Molecular Formula: C32H33BrClF4N5O7S

Molecular Weight: 823.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(Br)cc4F)CN(C(=O)OC(C)(C)C)C3)C2)c(Cl)c1)C(F)(F)F

Standard InChI:  InChI=1S/C32H33BrClF4N5O7S/c1-17(32(36,37)38)49-19-5-6-24(21(34)10-19)51(47,48)20-11-23(26(44)41-30(14-39)7-8-30)43(13-20)27(45)31(25-22(35)9-18(33)12-40-25)15-42(16-31)28(46)50-29(2,3)4/h5-6,9-10,12,17,20,23H,7-8,11,13,15-16H2,1-4H3,(H,41,44)/t17-,20+,23-/m0/s1

Standard InChI Key:  ISMUQAIURWHJMU-WGGBDISSSA-N

Alternative Forms

1. Parent:

   

   ALA3671345

   tert-butyl 3-(5-bromo-3-fluoropyridin-2-yl)-3-[(2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]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: 823.06

Molecular Weight (Monoisotopic): 821.0909

AlogP: 5.07

#Rotatable Bonds: 8

Polar Surface Area: 159.00

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.42

CX Basic pKa:

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.36

Np Likeness Score: -1.07

References

1.  (2014)  Azetidine derivatives, 

Source

Source(1):

• BindingDB Database