ID: ALA1649974

Max Phase: Preclinical

Molecular Formula: C22H18FN3

Molecular Weight: 343.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F

Standard InChI:  InChI=1S/C22H18FN3/c1-2-21-24-25-22(26(21)20-11-7-6-10-19(20)23)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15H,2H2,1H3

Standard InChI Key:  ZQUPMAQZJIGBHA-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: 343.41

Molecular Weight (Monoisotopic): 343.1485

AlogP: 5.30

#Rotatable Bonds: 4

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.16

CX LogP: 5.41

CX LogD: 5.41

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -1.57

References

1. Sugane T, Tobe T, Hamaguchi W, Shimada I, Maeno K, Miyata J, Suzuki T, Kimizuka T, Kohara A, Morita T, Doihara H, Saita K, Aota M, Furutani M, Shimada Y, Hamada N, Sakamoto S, Tsukamoto S..  (2011)  Synthesis and biological evaluation of 3-biphenyl-4-yl-4-phenyl-4H-1,2,4-triazoles as novel glycine transporter 1 inhibitors.,  54  (1): [PMID:21141920] [10.1021/jm101031u]

2. Sugane T, Tobe T, Hamaguchi W, Shimada I, Maeno K, Miyata J, Suzuki T, Kimizuka T, Morita T, Sakamoto S, Tsukamoto S..  (2012)  Synthesis and biological evaluation of (4H-1,2,4-triazol-4-yl)isoquinoline derivatives as selective glycine transporter 1 inhibitors.,  20  (1): [PMID:22177408] [10.1016/j.bmc.2011.11.038]

3. Sugane T, Tobe T, Hamaguchi W, Shimada I, Maeno K, Miyata J, Suzuki T, Kimizuka T, Sakamoto S, Tsukamoto S..  (2013)  Atropisomeric 4-phenyl-4H-1,2,4-triazoles as selective glycine transporter 1 inhibitors.,  56  (14): [PMID:23837744] [10.1021/jm400383w]

Source

Source(1):

• Scientific Literature