US9115102, Ex27

ID: ALA3704919

PubChem CID: 75600335

Max Phase: Preclinical

Molecular Formula: C30H31F3N6O4

Molecular Weight: 596.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCC(C(=O)NO)N1CCN(Cc2ccccc2)CC1)c1ccc(OCc2c(C(F)(F)F)nn3ccccc23)cc1

Standard InChI:  InChI=1S/C30H31F3N6O4/c31-30(32,33)27-24(25-8-4-5-13-39(25)35-27)20-43-23-11-9-22(10-12-23)28(40)34-18-26(29(41)36-42)38-16-14-37(15-17-38)19-21-6-2-1-3-7-21/h1-13,26,42H,14-20H2,(H,34,40)(H,36,41)

Standard InChI Key:  PWHWIWBGOFSUOR-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3704919

   N-[2-(4-benzylpiperazin-1-yl)-2-hydroxycarbamoylethyl]-4-(2-trifluoromethylpyrazolo-[1,5-a]-pyridin-3-ylmethoxy)benzamide

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: 596.61

Molecular Weight (Monoisotopic): 596.2359

AlogP: 3.35

#Rotatable Bonds: 10

Polar Surface Area: 111.44

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.71

CX Basic pKa: 7.07

CX LogP: 3.75

CX LogD: 3.69

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.19

Np Likeness Score: -1.34

References

1.  (2015)  N-[2-hydroxycarbamoyl-2-(piperazinyl) ethyl] benzamide compounds, their preparation and their use as TACE inhibitors, 

Source

Source(1):

• BindingDB Database