US9133148, 11y

ID: ALA3986085

PubChem CID: 89682826

Max Phase: Preclinical

Molecular Formula: C26H27F6N3O3

Molecular Weight: 543.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(-c3ccccc3)cc2C(=O)N2CCCC2)CC1

Standard InChI:  InChI=1S/C26H27F6N3O3/c27-25(28,29)23(26(30,31)32)38-24(37)35-14-12-33(13-15-35)17-20-9-8-19(18-6-2-1-3-7-18)16-21(20)22(36)34-10-4-5-11-34/h1-3,6-9,16,23H,4-5,10-15,17H2

Standard InChI Key:  XDTLSBULVQNXBA-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3986085

   1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[4-phenyl-2-(pyrrolidine-1-carbonyl)phenyl]methyl]piperazine-1-carboxylate

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: 543.51

Molecular Weight (Monoisotopic): 543.1957

AlogP: 5.34

#Rotatable Bonds: 5

Polar Surface Area: 53.09

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.33

CX LogP: 4.93

CX LogD: 4.89

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.48

Np Likeness Score: -0.96

References

1.  (2015)  Carbamate compounds and of making and using same, 

Source

Source(1):

• BindingDB Database