(S)-3-cyclopentyl-5-fluoro-2-(1-(2-fluoro-9H-purin-6-yl)pyrrolidin-2-yl)quinazolin-4(3H)-one

ID: ALA4578696

PubChem CID: 155564883

Max Phase: Preclinical

Molecular Formula: C22H21F2N7O

Molecular Weight: 437.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2c(F)cccc2nc([C@@H]2CCCN2c2nc(F)nc3[nH]cnc23)n1C1CCCC1

Standard InChI:  InChI=1S/C22H21F2N7O/c23-13-7-3-8-14-16(13)21(32)31(12-5-1-2-6-12)19(27-14)15-9-4-10-30(15)20-17-18(26-11-25-17)28-22(24)29-20/h3,7-8,11-12,15H,1-2,4-6,9-10H2,(H,25,26,28,29)/t15-/m0/s1

Standard InChI Key:  HAUBGVVGFGEVPH-HNNXBMFYSA-N

Molfile:  

 
     RDKit          2D

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   13.8066  -18.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2064  -17.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2046  -15.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6288  -14.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3137  -19.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7714  -20.4726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5810  -20.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9134  -19.8178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975  -19.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2021  -14.7669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0516  -15.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1943  -18.0238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7981  -15.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9363  -14.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1367  -14.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 15 16  2  0
  5 13  1  6
  1 17  1  0
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 19 20  2  0
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 20 25  1  0
  9 26  1  0
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 19 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4578696

   ---

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: 437.45

Molecular Weight (Monoisotopic): 437.1776

AlogP: 3.80

#Rotatable Bonds: 3

Polar Surface Area: 92.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.35

CX Basic pKa: 3.74

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -0.74

References

1. Ma X, Fang F, Tao Q, Shen L, Zhong G, Qiao T, Lv X, Li J..  (2019)  Conformationally restricted quinazolone derivatives as PI3Kδ-selective inhibitors: the design, synthesis and biological evaluation.,  10  (3): [PMID:30996859] [10.1039/C8MD00556G]

Source

Source(1):

• Scientific Literature