ID: ALA3914545

Max Phase: Preclinical

Molecular Formula: C21H16ClF4N3O

Molecular Weight: 437.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1c2ncn(-c3ccc(F)cc3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl

Standard InChI:  InChI=1S/C21H16ClF4N3O/c1-12-19-17(29(11-27-19)14-7-5-13(23)6-8-14)9-10-28(12)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8,11-12H,9-10H2,1H3

Standard InChI Key:  SNHBVDDINCFQMQ-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: 437.82

Molecular Weight (Monoisotopic): 437.0918

AlogP: 5.44

#Rotatable Bonds: 2

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.06

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -1.42

References

1. Swanson DM, Savall BM, Coe KJ, Schoetens F, Koudriakova T, Skaptason J, Wall J, Rech J, Deng X, De Angelis M, Everson A, Lord B, Wang Q, Ao H, Scott B, Sepassi K, Lovenberg TW, Carruthers NI, Bhattacharya A, Letavic MA..  (2016)  Identification of (R)-(2-Chloro-3-(trifluoromethyl)phenyl)(1-(5-fluoropyridin-2-yl)-4-methyl-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)methanone (JNJ 54166060), a Small Molecule Antagonist of the P2X7 receptor.,  59  (18): [PMID:27548392] [10.1021/acs.jmedchem.6b00989]

2.  (2016)  P2X7 modulators, 

Source

Source(2):

• Scientific Literature
• BindingDB Database