ID: ALA1928737

Max Phase: Preclinical

Molecular Formula: C25H20N4

Molecular Weight: 376.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2cnccc12

Standard InChI:  InChI=1S/C25H20N4/c1-2-24-27-28-25(20-13-11-19(12-14-20)18-7-4-3-5-8-18)29(24)23-10-6-9-21-17-26-16-15-22(21)23/h3-17H,2H2,1H3

Standard InChI Key:  WNFUGBCAFJJYPS-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: 376.46

Molecular Weight (Monoisotopic): 376.1688

AlogP: 5.71

#Rotatable Bonds: 4

Polar Surface Area: 43.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.29

CX LogP: 5.04

CX LogD: 5.04

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -1.26

References

1. 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]

2. 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