US9115102, Ex14::US9115102, Ex24

ID: ALA3704910

PubChem CID: 51029992

Max Phase: Preclinical

Molecular Formula: C26H31N5O6S

Molecular Weight: 541.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(COc2ccc(C(=O)NC[C@@H](C(=O)NO)N3CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1

Standard InChI:  InChI=1S/C26H31N5O6S/c1-18-15-20(22-5-3-4-6-23(22)28-18)17-37-21-9-7-19(8-10-21)25(32)27-16-24(26(33)29-34)30-11-13-31(14-12-30)38(2,35)36/h3-10,15,24,34H,11-14,16-17H2,1-2H3,(H,27,32)(H,29,33)/t24-/m0/s1

Standard InChI Key:  PNRXTCCMSJTZGK-DEOSSOPVSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3704910

   N-[(S)-2-hydroxycarbamoyl-2-(4-methane-sulphonylpiperazin-1-yl)ethyl]-4-(2-methylquinolin-4-yl-methoxy)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: 541.63

Molecular Weight (Monoisotopic): 541.1995

AlogP: 1.30

#Rotatable Bonds: 9

Polar Surface Area: 141.17

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.71

CX Basic pKa: 5.02

CX LogP: 0.37

CX LogD: 0.35

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -1.36

References

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

Source

Source(1):

• BindingDB Database