N-(2-amino-5-fluorophenyl)-4-(((3-ethyl-7-methoxy-4-oxo-3,4-dihydroquinazolin-2-yl)thio)methyl)benzamide

ID: ALA4521002

PubChem CID: 155542583

Max Phase: Preclinical

Molecular Formula: C25H23FN4O3S

Molecular Weight: 478.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c(SCc2ccc(C(=O)Nc3cc(F)ccc3N)cc2)nc2cc(OC)ccc2c1=O

Standard InChI:  InChI=1S/C25H23FN4O3S/c1-3-30-24(32)19-10-9-18(33-2)13-21(19)29-25(30)34-14-15-4-6-16(7-5-15)23(31)28-22-12-17(26)8-11-20(22)27/h4-13H,3,14,27H2,1-2H3,(H,28,31)

Standard InChI Key:  ZSILZBVZUCXWIE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.7870   -4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4950   -5.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9159   -5.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2685   -1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9852   -3.4344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 27 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521002

   ---

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: 478.55

Molecular Weight (Monoisotopic): 478.1475

AlogP: 4.69

#Rotatable Bonds: 7

Polar Surface Area: 99.24

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.32

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -1.84

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