7-(cyclopentylamino)-5-fluoro-2-((piperidin-4-ylthio)methyl)quinazolin-4(3H)-one

ID: ALA5171039

PubChem CID: 138697008

Max Phase: Preclinical

Molecular Formula: C19H25FN4OS

Molecular Weight: 376.50

Names and Identifiers

Canonical SMILES:  O=c1[nH]c(CSC2CCNCC2)nc2cc(NC3CCCC3)cc(F)c12

Standard InChI:  InChI=1S/C19H25FN4OS/c20-15-9-13(22-12-3-1-2-4-12)10-16-18(15)19(25)24-17(23-16)11-26-14-5-7-21-8-6-14/h9-10,12,14,21-22H,1-8,11H2,(H,23,24,25)

Standard InChI Key:  YZDTVOCBHYWUNM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    0.6513    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    2.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -0.8252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5171039

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 376.50

Molecular Weight (Monoisotopic): 376.1733

AlogP: 3.40

#Rotatable Bonds: 5

Polar Surface Area: 69.81

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.35

CX Basic pKa: 10.12

CX LogP: 1.07

CX LogD: -0.64

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -1.29

References

1. Nizi MG, Maksimainen MM, Lehtiö L, Tabarrini O..  (2022)  Medicinal Chemistry Perspective on Targeting Mono-ADP-Ribosylating PARPs with Small Molecules.,  65  (11.0): [PMID:35608571] [10.1021/acs.jmedchem.2c00281]

Source

Source(1):

• Scientific Literature