N-(4-(Hydroxycarbamoyl)benzyl)-N-(3-oxo-3-(p-tolylamino)propyl)benzamide

ID: ALA4455083

PubChem CID: 155524910

Max Phase: Preclinical

Molecular Formula: C25H25N3O4

Molecular Weight: 431.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)CCN(Cc2ccc(C(=O)NO)cc2)C(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C25H25N3O4/c1-18-7-13-22(14-8-18)26-23(29)15-16-28(25(31)21-5-3-2-4-6-21)17-19-9-11-20(12-10-19)24(30)27-32/h2-14,32H,15-17H2,1H3,(H,26,29)(H,27,30)

Standard InChI Key:  FNSKUCPZQSLLMT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    9.3639  -25.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4063  -20.9670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7012  -25.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140  -25.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182  -25.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207  -20.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279  -20.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 21  1  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4455083

   ---

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: 431.49

Molecular Weight (Monoisotopic): 431.1845

AlogP: 3.79

#Rotatable Bonds: 8

Polar Surface Area: 98.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.05

CX Basic pKa: ┄

CX LogP: 3.51

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.52

References

1. Reßing N, Marquardt V, Gertzen CGW, Schöler A, Schramm A, Kurz T, Gohlke H, Aigner A, Remke M, Hansen FK..  (2019)  Design, synthesis and biological evaluation of β-peptoid-capped HDAC inhibitors with anti-neuroblastoma and anti-glioblastoma activity.,  10  (7): [PMID:31391882] [10.1039/C8MD00454D]

Source

Source(1):

• Scientific Literature