ID: ALA3763610

Max Phase: Preclinical

Molecular Formula: C16H7F3N2O2

Molecular Weight: 316.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(=O)c2c(nc3ccc(C(F)(F)F)cn23)-c2ccccc21

Standard InChI:  InChI=1S/C16H7F3N2O2/c17-16(18,19)8-5-6-11-20-12-9-3-1-2-4-10(9)14(22)15(23)13(12)21(11)7-8/h1-7H

Standard InChI Key:  NMHQRFSBLFQRMV-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: 316.24

Molecular Weight (Monoisotopic): 316.0460

AlogP: 3.40

#Rotatable Bonds: 0

Polar Surface Area: 51.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.31

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -0.99

References

1. Šarlauskas J, Pečiukaitytė-Alksnė M, Misevičienė L, Marozienė A, Polmickaitė E, Staniulytė Z, Čėnas N, Anusevičius Ž..  (2016)  Naphtho[1',2':4,5]imidazo[1,2-a]pyridine-5,6-diones: Synthesis, enzymatic reduction and cytotoxic activity.,  26  (2): [PMID:26681508] [10.1016/j.bmcl.2015.11.084]

Source

Source(1):

• Scientific Literature