N-(2-aminophenyl)-4-(((3,6-dimethyl-4-oxo-3,4-dihydroquinazolin-2-yl)thio)methyl)benzamide

ID: ALA4537439

PubChem CID: 155548219

Max Phase: Preclinical

Molecular Formula: C24H22N4O2S

Molecular Weight: 430.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc(SCc3ccc(C(=O)Nc4ccccc4N)cc3)n(C)c(=O)c2c1

Standard InChI:  InChI=1S/C24H22N4O2S/c1-15-7-12-20-18(13-15)23(30)28(2)24(27-20)31-14-16-8-10-17(11-9-16)22(29)26-21-6-4-3-5-19(21)25/h3-13H,14,25H2,1-2H3,(H,26,29)

Standard InChI Key:  XGDNKBODTIJRPI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   18.4803  -22.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1900  -21.8188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4736  -20.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4826  -23.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8930  -20.5874    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1360  -19.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4229  -18.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8419  -19.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5499  -19.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2553  -19.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2521  -18.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5376  -18.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8351  -18.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5518  -20.5706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8988  -22.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6456  -22.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 24 29  1  0
  8 30  1  0
  2 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537439

   ---

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: 430.53

Molecular Weight (Monoisotopic): 430.1463

AlogP: 4.37

#Rotatable Bonds: 5

Polar Surface Area: 90.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.58

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: -1.71

References

1. Cheng C, Yun F, He J, Ullah S, Yuan Q..  (2019)  Design, synthesis and biological evaluation of novel thioquinazolinone-based 2-aminobenzamide derivatives as potent histone deacetylase (HDAC) inhibitors.,  173  [PMID:31003060] [10.1016/j.ejmech.2019.04.017]

Source

Source(1):

• Scientific Literature