US9346786, 81

ID: ALA3980824

PubChem CID: 53247484

Max Phase: Preclinical

Molecular Formula: C26H30ClF2N3O5S

Molecular Weight: 570.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(S(C)(=O)=O)CC2)C[C@H]1c1ccc(Cl)c(F)c1

Standard InChI:  InChI=1S/C26H30ClF2N3O5S/c1-3-32(26(34)37-20-7-5-19(28)6-8-20)24-16-30(15-21(24)18-4-9-22(27)23(29)14-18)25(33)17-10-12-31(13-11-17)38(2,35)36/h4-9,14,17,21,24H,3,10-13,15-16H2,1-2H3/t21-,24+/m0/s1

Standard InChI Key:  WYAWFWHOVHCJQS-XUZZJYLKSA-N

Molfile:  

     RDKit          2D

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  3 29  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3980824

   [(3S,4R)-4-(4-Chloro-3-fluoro-phenyl)-1-(1-methanesulfonyl-piperidine-4-carbonyl)-pyrrolidin-3-yl]-ethyl-carbamic acid 4-fluoro-phenyl ester

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: 570.06

Molecular Weight (Monoisotopic): 569.1563

AlogP: 4.11

#Rotatable Bonds: 6

Polar Surface Area: 87.23

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.52

Np Likeness Score: -1.66

References

1.  (2016)  Pyrrolidine compounds, 

Source

Source(1):

• BindingDB Database