ID: ALA3259994

Max Phase: Preclinical

Molecular Formula: C16H9F6NO2

Molecular Weight: 361.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c2ccccc12

Standard InChI:  InChI=1S/C16H9F6NO2/c17-15(18,19)14(25,16(20,21)22)8-5-6-12-11(7-8)9-3-1-2-4-10(9)13(24)23-12/h1-7,25H,(H,23,24)

Standard InChI Key:  NKLTUBXOEGMKJS-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: 361.24

Molecular Weight (Monoisotopic): 361.0537

AlogP: 3.99

#Rotatable Bonds: 1

Polar Surface Area: 53.09

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.38

CX Basic pKa:

CX LogP: 3.87

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.51

Np Likeness Score: -0.42

References

1. Nishiyama Y, Nakamura M, Misawa T, Nakagomi M, Makishima M, Ishikawa M, Hashimoto Y..  (2014)  Structure-activity relationship-guided development of retinoic acid receptor-related orphan receptor gamma (RORγ)-selective inverse agonists with a phenanthridin-6(5H)-one skeleton from a liver X receptor ligand.,  22  (9): [PMID:24702856] [10.1016/j.bmc.2014.03.007]

2. Nishiyama Y, Mori S, Makishima M, Fujii S, Kagechika H, Hashimoto Y, Ishikawa M..  (2018)  Novel Nonsteroidal Progesterone Receptor (PR) Antagonists with a Phenanthridinone Skeleton.,  9  (7): [PMID:30034593] [10.1021/acsmedchemlett.8b00058]

Source

Source(1):

• Scientific Literature