2-((2-((6-(5-Fluoro-6-methoxypyridin-3-yl)-4-methylquinazolin-8-yl)oxy)ethyl)(methyl)amino)-N-hydroxypyrimidine-5-carboxamide

ID: ALA4474676

PubChem CID: 155537194

Max Phase: Preclinical

Molecular Formula: C23H22FN7O4

Molecular Weight: 479.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ncc(-c2cc(OCCN(C)c3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cc1F

Standard InChI:  InChI=1S/C23H22FN7O4/c1-13-17-6-14(15-7-18(24)22(34-3)25-9-15)8-19(20(17)29-12-28-13)35-5-4-31(2)23-26-10-16(11-27-23)21(32)30-33/h6-12,33H,4-5H2,1-3H3,(H,30,32)

Standard InChI Key:  MSCGJIPGLNAXRW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   26.0031   -4.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7111   -4.7242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7094   -3.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4180   -3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4187   -4.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.2435   -3.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9482   -3.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9437   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.9598   -5.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2546   -6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6644   -5.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   32.3696   -4.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6560   -4.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9526   -4.7166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0759   -4.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7850   -4.7070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4913   -4.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0731   -3.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6582   -3.4725    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  4 20  1  0
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 31 34  2  0
 13 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474676

   ---

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: 479.47

Molecular Weight (Monoisotopic): 479.1717

AlogP: 2.57

#Rotatable Bonds: 8

Polar Surface Area: 135.48

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.72

CX Basic pKa: 2.97

CX LogP: 1.92

CX LogD: 1.90

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -1.21

References

1. Zhang K, Lai F, Lin S, Ji M, Zhang J, Zhang Y, Jin J, Fu R, Wu D, Tian H, Xue N, Sheng L, Zou X, Li Y, Chen X, Xu H..  (2019)  Design, Synthesis, and Biological Evaluation of 4-Methyl Quinazoline Derivatives as Anticancer Agents Simultaneously Targeting Phosphoinositide 3-Kinases and Histone Deacetylases.,  62  (15): [PMID:31117517] [10.1021/acs.jmedchem.9b00390]

Source

Source(1):

• Scientific Literature