1-(3-(4-(3-(tert-butyldimethylsilyloxy)propyl)-3-oxopiperazine-1-carbonyl)-4-fluorobenzyl)quinazoline-2,4(1H,3H)-dione

ID: ALA4569417

PubChem CID: 155560210

Max Phase: Preclinical

Molecular Formula: C29H37FN4O5Si

Molecular Weight: 568.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)[Si](C)(C)OCCCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O

Standard InChI:  InChI=1S/C29H37FN4O5Si/c1-29(2,3)40(4,5)39-16-8-13-32-14-15-33(19-25(32)35)27(37)22-17-20(11-12-23(22)30)18-34-24-10-7-6-9-21(24)26(36)31-28(34)38/h6-7,9-12,17H,8,13-16,18-19H2,1-5H3,(H,31,36,38)

Standard InChI Key:  PVTGCPNFDHKZPA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   13.3021  -27.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7105  -27.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9966  -28.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5922  -28.2220    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
   12.1832  -28.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879  -24.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868  -25.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948  -25.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930  -24.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016  -24.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1067  -25.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8197  -24.5347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090  -24.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090  -23.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044  -26.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110  -26.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073  -27.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130  -28.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2229  -27.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9300  -28.2197    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9299  -26.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293  -25.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251  -25.7659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392  -26.9837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6386  -27.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3453  -28.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0573  -27.8060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0580  -26.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3467  -26.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7664  -26.5776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7641  -28.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4727  -27.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1795  -28.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8881  -27.8123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0094  -28.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
  5  4  1  0
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  7  8  2  0
  8  9  1  0
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 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
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 32 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39  5  1  0
  5  2  1  0
  2 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4569417

   ---

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: 568.72

Molecular Weight (Monoisotopic): 568.2517

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Jain PG, Patel BD..  (2019)  Medicinal chemistry approaches of poly ADP-Ribose polymerase 1 (PARP1) inhibitors as anticancer agents - A recent update.,  165  [PMID:30684797] [10.1016/j.ejmech.2019.01.024]

2. Wang YQ, Wang PY, Wang YT, Yang GF, Zhang A, Miao ZH..  (2016)  An Update on Poly(ADP-ribose)polymerase-1 (PARP-1) Inhibitors: Opportunities and Challenges in Cancer Therapy.,  59  (21): [PMID:27416328] [10.1021/acs.jmedchem.6b00055]

Source

Source(1):

• Scientific Literature