ID: ALA4225652

Max Phase: Preclinical

Molecular Formula: C23H18F3N5O3S

Molecular Weight: 501.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)cc1

Standard InChI:  InChI=1S/C23H18F3N5O3S/c1-14(32)27-16-9-11-18(12-10-16)35(33,34)31-22-21(29-19-7-2-3-8-20(19)30-22)28-17-6-4-5-15(13-17)23(24,25)26/h2-13H,1H3,(H,27,32)(H,28,29)(H,30,31)

Standard InChI Key:  AVFDVQHWFRQITI-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: 501.49

Molecular Weight (Monoisotopic): 501.1082

AlogP: 5.15

#Rotatable Bonds: 6

Polar Surface Area: 113.08

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.11

CX Basic pKa:

CX LogP: 4.53

CX LogD: 3.73

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -1.66

References

1. Choi J, Lee K, Kang M, Lim SK, Tai No K..  (2018)  In silico discovery of quinoxaline derivatives as novel LRP5/6-sclerostin interaction inhibitors.,  28  (6): [PMID:29486968] [10.1016/j.bmcl.2018.01.050]

Source

Source(1):

• Scientific Literature