ID: ALA4077411

Max Phase: Preclinical

Molecular Formula: C19H18ClF3N6O

Molecular Weight: 438.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1ccc(-n2nnc3c2C[C@H](C)N(C(=O)c2cccc(C(F)(F)F)c2Cl)C3)n1

Standard InChI:  InChI=1S/C19H18ClF3N6O/c1-3-27-8-7-16(25-27)29-15-9-11(2)28(10-14(15)24-26-29)18(30)12-5-4-6-13(17(12)20)19(21,22)23/h4-8,11H,3,9-10H2,1-2H3/t11-/m0/s1

Standard InChI Key:  JKXUCUMFOJGLGA-NSHDSACASA-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: 438.84

Molecular Weight (Monoisotopic): 438.1183

AlogP: 3.74

#Rotatable Bonds: 3

Polar Surface Area: 68.84

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: 1.75

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: -1.67

References

1. Chrovian CC, Soyode-Johnson A, Peterson AA, Gelin CF, Deng X, Dvorak CA, Carruthers NI, Lord B, Fraser I, Aluisio L, Coe KJ, Scott B, Koudriakova T, Schoetens F, Sepassi K, Gallacher DJ, Bhattacharya A, Letavic MA..  (2018)  A Dipolar Cycloaddition Reaction To Access 6-Methyl-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[4,5-c]pyridines Enables the Discovery Synthesis and Preclinical Profiling of a P2X7 Antagonist Clinical Candidate.,  61  (1): [PMID:29211470] [10.1021/acs.jmedchem.7b01279]

Source

Source(1):

• Scientific Literature