US8822505, 27::US8822505, 28

ID: ALA3671341

Chembl Id: CHEMBL3671341

PubChem CID: 71680049

Max Phase: Preclinical

Molecular Formula: C32H33Cl2F4N5O7S

Molecular Weight: 778.61

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(Cl)cc4F)CCN3C(=O)OC(C)(C)C)C2)c(Cl)c1)C(F)(F)F

Standard InChI:  InChI=1S/C32H33Cl2F4N5O7S/c1-17(32(36,37)38)49-19-5-6-24(21(34)12-19)51(47,48)20-13-23(26(44)41-30(16-39)7-8-30)42(15-20)27(45)31(25-22(35)11-18(33)14-40-25)9-10-43(31)28(46)50-29(2,3)4/h5-6,11-12,14,17,20,23H,7-10,13,15H2,1-4H3,(H,41,44)/t17-,20+,23-,31?/m0/s1

Standard InChI Key:  KLKAVPREINBPNI-UNWPBJHZSA-N

Alternative Forms

1. Parent:

   

   ALA3671341

   tert-butyl 2-(5-chloro-3-fluoropyridin-2-yl)-2-[(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: 778.61

Molecular Weight (Monoisotopic): 777.1414

AlogP: 5.31

#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: 10.45

CX Basic pKa: ┄

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.35

Np Likeness Score: -1.03

References

1.  (2014)  Azetidine derivatives, 

Source

Source(1):

• BindingDB Database