ID: ALA2417571

Max Phase: Preclinical

Molecular Formula: C21H17FN4

Molecular Weight: 344.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1nnc(-c2ccc(-c3ccccc3)cn2)n1-c1ccccc1F

Standard InChI:  InChI=1S/C21H17FN4/c1-2-20-24-25-21(26(20)19-11-7-6-10-17(19)22)18-13-12-16(14-23-18)15-8-4-3-5-9-15/h3-14H,2H2,1H3

Standard InChI Key:  KNGHOEPRLUNXLI-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: 344.39

Molecular Weight (Monoisotopic): 344.1437

AlogP: 4.70

#Rotatable Bonds: 4

Polar Surface Area: 43.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.70

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -1.74

References

1. 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