4-((N-cyclopropyl-2,3,4,5-tetrafluorophenylsulfonamido)methyl)-N-hydroxybenzamide

ID: ALA5192865

Chembl Id: CHEMBL5192865

PubChem CID: 155155639

Max Phase: Preclinical

Molecular Formula: C17H14F4N2O4S

Molecular Weight: 418.37

Names and Identifiers

Canonical SMILES:  O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1

Standard InChI:  InChI=1S/C17H14F4N2O4S/c18-12-7-13(15(20)16(21)14(12)19)28(26,27)23(11-5-6-11)8-9-1-3-10(4-2-9)17(24)22-25/h1-4,7,11,25H,5-6,8H2,(H,22,24)

Standard InChI Key:  HYEWQOQZANKATO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5192865

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 418.37

Molecular Weight (Monoisotopic): 418.0610

AlogP: 2.72

#Rotatable Bonds: 6

Polar Surface Area: 86.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.05

CX Basic pKa: ┄

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.25

Np Likeness Score: -1.57

References

1. Toutah K, Nawar N, Timonen S, Sorger H, Raouf YS, Bukhari S, von Jan J, Ianevski A, Gawel JM, Olaoye OO, Geletu M, Abdeldayem A, Israelian J, Radu TB, Sedighi A, Bhatti MN, Hassan MM, Manaswiyoungkul P, Shouksmith AE, Neubauer HA, de Araujo ED, Aittokallio T, Krämer OH, Moriggl R, Mustjoki S, Herling M, Gunning PT..  (2021)  Development of HDAC Inhibitors Exhibiting Therapeutic Potential in T-Cell Prolymphocytic Leukemia.,  64  (12.0): [PMID:34101461] [10.1021/acs.jmedchem.1c00420]

2. Nawar N, Bukhari S, Adile AA, Suk Y, Manaswiyoungkul P, Toutah K, Olaoye OO, Raouf YS, Sedighi A, Garcha HK, Hassan MM, Gwynne W, Israelian J, Radu TB, Geletu M, Abdeldayem A, Gawel JM, Cabral AD, Venugopal C, de Araujo ED, Singh SK, Gunning PT..  (2022)  Discovery of HDAC6-Selective Inhibitor NN-390 with in Vitro Efficacy in Group 3 Medulloblastoma.,  65  (4.0): [PMID:35119267] [10.1021/acs.jmedchem.1c01585]

Source

Source(1):

• Scientific Literature