(S)-2-(1-(9H-purin-6-yl)pyrrolidin-2-yl)-3-benzylquinazolin-4(3H)-one

ID: ALA4554096

PubChem CID: 155555836

Max Phase: Preclinical

Molecular Formula: C24H21N7O

Molecular Weight: 423.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2nc([C@@H]2CCCN2c2ncnc3[nH]cnc23)n1Cc1ccccc1

Standard InChI:  InChI=1S/C24H21N7O/c32-24-17-9-4-5-10-18(17)29-22(31(24)13-16-7-2-1-3-8-16)19-11-6-12-30(19)23-20-21(26-14-25-20)27-15-28-23/h1-5,7-10,14-15,19H,6,11-13H2,(H,25,26,27,28)/t19-/m0/s1

Standard InChI Key:  GDYACSDCBRVEIQ-IBGZPJMESA-N

Molfile:  

 
     RDKit          2D

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    4.0471   -5.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3317  -10.1023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -9.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   -5.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4726   -5.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   -3.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7687   -4.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 13  1  6
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 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4554096

   ---

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: 423.48

Molecular Weight (Monoisotopic): 423.1808

AlogP: 3.45

#Rotatable Bonds: 4

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: 9.83

CX Basic pKa: 4.74

CX LogP: 3.45

CX LogD: 3.44

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -0.84

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