US8729061, 19

ID: ALA3649380

Chembl Id: CHEMBL3649380

PubChem CID: 71577388

Max Phase: Preclinical

Molecular Formula: C29H29ClF4N4O6S

Molecular Weight: 673.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)C1(c2ncc(Cl)cc2F)CC1)C(=O)C(=O)NC1CC1

Standard InChI:  InChI=1S/C29H29ClF4N4O6S/c1-2-20(23(39)26(41)36-16-7-8-16)37-25(40)21-12-17(45(43,44)22-6-4-3-5-18(22)29(32,33)34)14-38(21)27(42)28(9-10-28)24-19(31)11-15(30)13-35-24/h3-6,11,13,16-17,20-21H,2,7-10,12,14H2,1H3,(H,36,41)(H,37,40)/t17-,20+,21+/m1/s1

Standard InChI Key:  GCILXAGICVRZQV-QMMLZNLJSA-N

Alternative Forms

1. Parent:

   

   ALA3649380

   (2S,4R)-1-[1-(5-chloro-3-fluoropyridin-2-yl)cyclopropanecarbonyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-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: 673.09

Molecular Weight (Monoisotopic): 672.1432

AlogP: 3.11

#Rotatable Bonds: 10

Polar Surface Area: 142.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.88

CX Basic pKa:

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.29

Np Likeness Score: -1.07

References

1.  (2014)  Pyrrolidine derivatives, 

Source

Source(1):

• BindingDB Database