ID: ALA4518161

Max Phase: Preclinical

Molecular Formula: C18H18FN3

Molecular Weight: 295.36

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nn(-c2ccc(CN)cc2)c(C)c1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C18H18FN3/c1-12-18(15-5-7-16(19)8-6-15)13(2)22(21-12)17-9-3-14(11-20)4-10-17/h3-10H,11,20H2,1-2H3

Standard InChI Key:  BBLWVUFVBPWMEM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 295.36

Molecular Weight (Monoisotopic): 295.1485

AlogP: 3.75

#Rotatable Bonds: 3

Polar Surface Area: 43.84

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.34

CX LogP: 3.31

CX LogD: 1.40

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -1.45

References

1. Bencheva LI, De Matteo M, Ferrante L, Ferrara M, Prandi A, Randazzo P, Ronzoni S, Sinisi R, Seneci P, Summa V, Gallo M, Veneziano M, Cellucci A, Mazzocchi N, Menegon A, Di Fabio R..  (2019)  Identification of Isoform 2 Acid-Sensing Ion Channel Inhibitors as Tool Compounds for Target Validation Studies in CNS.,  10  (4): [PMID:30996808] [10.1021/acsmedchemlett.8b00591]

Source

Source(1):

• Scientific Literature