(S)-1-Benzyl-N-(5-((2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl)-2-fluoropyridin-3-yl)pyrrolidine-3-carboxamide

ID: ALA4093008

PubChem CID: 137656059

Max Phase: Preclinical

Molecular Formula: C26H24FN5O3

Molecular Weight: 473.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(Cc2ccccc2)C1

Standard InChI:  InChI=1S/C26H24FN5O3/c27-23-21(29-24(33)19-10-11-31(16-19)14-17-6-2-1-3-7-17)12-18(13-28-23)15-32-22-9-5-4-8-20(22)25(34)30-26(32)35/h1-9,12-13,19H,10-11,14-16H2,(H,29,33)(H,30,34,35)/t19-/m0/s1

Standard InChI Key:  MSZHRPFWZYCRHL-IBGZPJMESA-N

Molfile:  

     RDKit          2D

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   13.0881  -14.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4093008

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 473.51

Molecular Weight (Monoisotopic): 473.1863

AlogP: 2.73

#Rotatable Bonds: 6

Polar Surface Area: 100.09

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.68

CX Basic pKa: 8.78

CX LogP: 2.49

CX LogD: 1.35

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -1.54

References

1. Zhao H, Ji M, Cui G, Zhou J, Lai F, Chen X, Xu B..  (2017)  Discovery of novel quinazoline-2,4(1H,3H)-dione derivatives as potent PARP-2 selective inhibitors.,  25  (15): [PMID:28622906] [10.1016/j.bmc.2017.05.052]

Source

Source(1):

• Scientific Literature