US8729061, 56

ID: ALA3649416

Chembl Id: CHEMBL3649416

PubChem CID: 71578055

Max Phase: Preclinical

Molecular Formula: C33H38Cl2N4O7S

Molecular Weight: 705.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(N3CCOCC3)cc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1

Standard InChI:  InChI=1S/C33H38Cl2N4O7S/c1-2-26(29(40)31(42)36-22-7-8-22)37-30(41)27-18-24(19-39(27)32(43)33(11-12-33)20-3-5-21(34)6-4-20)47(44,45)28-10-9-23(17-25(28)35)38-13-15-46-16-14-38/h3-6,9-10,17,22,24,26-27H,2,7-8,11-16,18-19H2,1H3,(H,36,42)(H,37,41)/t24-,26+,27+/m1/s1

Standard InChI Key:  BNXDYZBRHZMVRA-STXQHDJLSA-N

Alternative Forms

1. Parent:

   

   ALA3649416

   (2S,4R)-4-(2-chloro-4-morpholinophenylsulfonyl)-1-(1-(4-chlorophenyl)cyclopropanecarbonyl)-N-((S)-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: 705.66

Molecular Weight (Monoisotopic): 704.1838

AlogP: 3.05

#Rotatable Bonds: 11

Polar Surface Area: 142.19

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.63

CX Basic pKa: ┄

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.34

Np Likeness Score: -1.17

References

1.  (2014)  Pyrrolidine derivatives, 

Source

Source(1):

• BindingDB Database