N-Hydroxy-N-{1-(1-isobutyl-piperidin-4-ylmethyl)-2-[4-(2-methyl-quinolin-4-ylmethoxy)-benzenesulfonyl]-ethyl}-formamide

ID: ALA98390

Chembl Id: CHEMBL98390

PubChem CID: 10437629

Max Phase: Preclinical

Molecular Formula: C30H39N3O5S

Molecular Weight: 553.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCN(CC(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1

Standard InChI:  InChI=1S/C30H39N3O5S/c1-22(2)18-32-14-12-24(13-15-32)17-26(33(35)21-34)20-39(36,37)28-10-8-27(9-11-28)38-19-25-16-23(3)31-30-7-5-4-6-29(25)30/h4-11,16,21-22,24,26,35H,12-15,17-20H2,1-3H3

Standard InChI Key:  AYWKRESAZCSENH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA98390

   N-Hydroxy-N-{1-(1-isobutyl-piperidin-4-ylmethyl)-2-[4-(2-methyl-quinolin-4-ylmethoxy)-benzenesulfonyl]-ethyl}-formamide

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: 553.73

Molecular Weight (Monoisotopic): 553.2610

AlogP: 4.87

#Rotatable Bonds: 12

Polar Surface Area: 100.04

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.09

CX Basic pKa: 8.81

CX LogP: 3.02

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -1.10

References

1. Kamei N, Tanaka T, Kawai K, Miyawaki K, Okuyama A, Murakami Y, Arakawa Y, Haino M, Harada T, Shimano M..  (2004)  Reverse hydroxamate-based selective TACE inhibitors.,  14  (11): [PMID:15125955] [10.1016/j.bmcl.2004.03.048]

Source

Source(1):

• Scientific Literature