ID: ALA2381633

Max Phase: Preclinical

Molecular Formula: C16H12FNO

Molecular Weight: 253.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(=O)[nH]c2cc(-c3ccccc3F)ccc12

Standard InChI:  InChI=1S/C16H12FNO/c1-10-8-16(19)18-15-9-11(6-7-12(10)15)13-4-2-3-5-14(13)17/h2-9H,1H3,(H,18,19)

Standard InChI Key:  PPOQMSJVMJCEAI-UHFFFAOYSA-N

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

Properties

Molecular Weight: 253.28

Molecular Weight (Monoisotopic): 253.0903

AlogP: 3.64

#Rotatable Bonds: 1

Polar Surface Area: 32.86

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.70

CX Basic pKa:

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -0.78

References

1. Larsson EA, Jansson A, Ng FM, Then SW, Panicker R, Liu B, Sangthongpitag K, Pendharkar V, Tai SJ, Hill J, Dan C, Ho SY, Cheong WW, Poulsen A, Blanchard S, Lin GR, Alam J, Keller TH, Nordlund P..  (2013)  Fragment-based ligand design of novel potent inhibitors of tankyrases.,  56  (11): [PMID:23672613] [10.1021/jm400211f]

Source

Source(1):

• Scientific Literature