4-(2-((4-Fluoro-N-(2-(trifluoromethyl)benzyl)phenyl)-sulfonamido)-N-(4-(trifluoromethyl)benzyl)acetamido)-N-hydroxybenzamide

ID: ALA4561439

PubChem CID: 155558710

Max Phase: Preclinical

Molecular Formula: C31H24F7N3O5S

Molecular Weight: 683.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NO)c1ccc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C31H24F7N3O5S/c32-24-11-15-26(16-12-24)47(45,46)40(18-22-3-1-2-4-27(22)31(36,37)38)19-28(42)41(25-13-7-21(8-14-25)29(43)39-44)17-20-5-9-23(10-6-20)30(33,34)35/h1-16,44H,17-19H2,(H,39,43)

Standard InChI Key:  NQSRGIZQPUUKDT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4561439

   ---

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: 683.60

Molecular Weight (Monoisotopic): 683.1325

AlogP: 6.41

#Rotatable Bonds: 10

Polar Surface Area: 107.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.20

CX Basic pKa: ┄

CX LogP: 6.00

CX LogD: 5.99

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.11

Np Likeness Score: -1.63

References

1. Shouksmith AE, Shah F, Grimard ML, Gawel JM, Raouf YS, Geletu M, Berger-Becvar A, de Araujo ED, Luchman HA, Heaton WL, Bakhshinyan D, Adile AA, Venugopal C, O'Hare T, Deininger MW, Singh SK, Konieczny SF, Weiss S, Fishel ML, Gunning PT..  (2019)  Identification and Characterization of AES-135, a Hydroxamic Acid-Based HDAC Inhibitor That Prolongs Survival in an Orthotopic Mouse Model of Pancreatic Cancer.,  62  (5): [PMID:30776234] [10.1021/acs.jmedchem.8b01957]

Source

Source(1):

• Scientific Literature