N-hydroxy-4-((2,3,4,5-tetrafluoro-N-(pyridin-3-ylmethyl)phenylsulfonamido)methyl)benzamide

ID: ALA5075135

Chembl Id: CHEMBL5075135

PubChem CID: 155144635

Max Phase: Preclinical

Molecular Formula: C20H15F4N3O4S

Molecular Weight: 469.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NO)c1ccc(CN(Cc2cccnc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1

Standard InChI:  InChI=1S/C20H15F4N3O4S/c21-15-8-16(18(23)19(24)17(15)22)32(30,31)27(11-13-2-1-7-25-9-13)10-12-3-5-14(6-4-12)20(28)26-29/h1-9,29H,10-11H2,(H,26,28)

Standard InChI Key:  HBOMISXRZUHCSH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5075135

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 469.42

Molecular Weight (Monoisotopic): 469.0719

AlogP: 3.15

#Rotatable Bonds: 7

Polar Surface Area: 99.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.05

CX Basic pKa: 4.81

CX LogP: 2.68

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.18

Np Likeness Score: -1.58

References

1. Olaoye OO, Watson PR, Nawar N, Geletu M, Sedighi A, Bukhari S, Raouf YS, Manaswiyoungkul P, Erdogan F, Abdeldayem A, Cabral AD, Hassan MM, Toutah K, Shouksmith AE, Gawel JM, Israelian J, Radu TB, Kachhiyapatel N, de Araujo ED, Christianson DW, Gunning PT..  (2021)  Unique Molecular Interaction with the Histone Deacetylase 6 Catalytic Tunnel: Crystallographic and Biological Characterization of a Model Chemotype.,  64  (5.0): [PMID:33576627] [10.1021/acs.jmedchem.0c01922]

Source

Source(1):

• Scientific Literature