ID: ALA2431805

Max Phase: Preclinical

Molecular Formula: C14H11F3N2OS

Molecular Weight: 312.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCSC2

Standard InChI:  InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-7-21-6-5-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)

Standard InChI Key:  VKSDILZMXGBZJR-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: 312.32

Molecular Weight (Monoisotopic): 312.0544

AlogP: 3.25

#Rotatable Bonds: 1

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.16

CX Basic pKa:

CX LogP: 2.68

CX LogD: 2.62

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: -1.42

References

1. Narwal M, Koivunen J, Haikarainen T, Obaji E, Legala OE, Venkannagari H, Joensuu P, Pihlajaniemi T, Lehtiö L..  (2013)  Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity.,  56  (20): [PMID:24116873] [10.1021/jm401463y]

2. Nencini A, Pratelli C, Quinn JM, Salerno M, Tunici P, De Robertis A, Valensin S, Mennillo F, Rossi M, Bakker A, Benicchi T, Cappelli F, Turlizzi E, Nibbio M, Caradonna NP, Zanelli U, Andreini M, Magnani M, Varrone M..  (2015)  Structure-activity relationship and properties optimization of a series of quinazoline-2,4-diones as inhibitors of the canonical Wnt pathway.,  95  [PMID:25847770] [10.1016/j.ejmech.2015.03.055]

Source

Source(1):

• Scientific Literature