ID: ALA4074304

Max Phase: Preclinical

Molecular Formula: C18H14ClF3N6O

Molecular Weight: 422.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1c2nnn(-c3cnccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl

Standard InChI:  InChI=1S/C18H14ClF3N6O/c1-10-16-13(28(26-25-16)14-9-23-6-7-24-14)5-8-27(10)17(29)11-3-2-4-12(15(11)19)18(20,21)22/h2-4,6-7,9-10H,5,8H2,1H3/t10-/m1/s1

Standard InChI Key:  DUWZDSOVDZWSMF-SNVBAGLBSA-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: 422.80

Molecular Weight (Monoisotopic): 422.0870

AlogP: 3.49

#Rotatable Bonds: 2

Polar Surface Area: 76.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.40

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: -1.75

References

1.  (2016)  P2X7 modulators, 

2. Letavic MA, Savall BM, Allison BD, Aluisio L, Andres JI, De Angelis M, Ao H, Beauchamp DA, Bonaventure P, Bryant S, Carruthers NI, Ceusters M, Coe KJ, Dvorak CA, Fraser IC, Gelin CF, Koudriakova T, Liang J, Lord B, Lovenberg TW, Otieno MA, Schoetens F, Swanson DM, Wang Q, Wickenden AD, Bhattacharya A..  (2017)  4-Methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-Based P2X7 Receptor Antagonists: Optimization of Pharmacokinetic Properties Leading to the Identification of a Clinical Candidate.,  60  (11): [PMID:28493698] [10.1021/acs.jmedchem.7b00408]

Source

Source(2):

• Scientific Literature
• BindingDB Database