US8729061, 40

ID: ALA3649401

Chembl Id: CHEMBL3649401

PubChem CID: 86765936

Max Phase: Preclinical

Molecular Formula: C29H30Cl2F3N3O6S

Molecular Weight: 676.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NCC(F)(F)F

Standard InChI:  InChI=1S/C29H30Cl2F3N3O6S/c1-2-5-21(24(38)26(40)35-16-29(32,33)34)36-25(39)22-14-19(44(42,43)23-7-4-3-6-20(23)31)15-37(22)27(41)28(12-13-28)17-8-10-18(30)11-9-17/h3-4,6-11,19,21-22H,2,5,12-16H2,1H3,(H,35,40)(H,36,39)/t19-,21+,22+/m1/s1

Standard InChI Key:  FMQLLJJKTLJHMC-HJNYFJLDSA-N

Alternative Forms

1. Parent:

   

   ALA3649401

   (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide

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: 676.54

Molecular Weight (Monoisotopic): 675.1184

AlogP: 4.00

#Rotatable Bonds: 11

Polar Surface Area: 129.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.60

CX Basic pKa: ┄

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.35

Np Likeness Score: -1.05

References

1.  (2014)  Pyrrolidine derivatives, 

Source

Source(1):

• BindingDB Database