US8729061, 10

ID: ALA3649371

Chembl Id: CHEMBL3649371

PubChem CID: 71577212

Max Phase: Preclinical

Molecular Formula: C30H30Cl2F4N4O7S

Molecular Weight: 737.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(OCC(F)(F)F)cc2Cl)CN1C(=O)C1(c2ncc(Cl)cc2F)CC1)C(=O)C(=O)NC1CC1

Standard InChI:  InChI=1S/C30H30Cl2F4N4O7S/c1-2-21(24(41)27(43)38-16-3-4-16)39-26(42)22-11-18(48(45,46)23-6-5-17(10-19(23)32)47-14-30(34,35)36)13-40(22)28(44)29(7-8-29)25-20(33)9-15(31)12-37-25/h5-6,9-10,12,16,18,21-22H,2-4,7-8,11,13-14H2,1H3,(H,38,43)(H,39,42)/t18-,21+,22+/m1/s1

Standard InChI Key:  FBALKZAVEMIILY-COPCDDAFSA-N

Alternative Forms

1. Parent:

   

   ALA3649371

   (2S,4R)-1-[1-(5-chloro-3-fluoropyridin-2-yl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-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: 737.56

Molecular Weight (Monoisotopic): 736.1148

AlogP: 3.69

#Rotatable Bonds: 12

Polar Surface Area: 151.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.25

CX Basic pKa:

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.25

Np Likeness Score: -1.19

References

1.  (2014)  Pyrrolidine derivatives, 

Source

Source(1):

• BindingDB Database