ID: ALA4758608

Max Phase: Preclinical

Molecular Formula: C22H20N8

Molecular Weight: 396.46

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(Nc2ccc(-c3cnc4ncccn34)cn2)nc2c1ncn2CC1CC1

Standard InChI:  InChI=1S/C22H20N8/c1-14-9-19(28-21-20(14)26-13-29(21)12-15-3-4-15)27-18-6-5-16(10-24-18)17-11-25-22-23-7-2-8-30(17)22/h2,5-11,13,15H,3-4,12H2,1H3,(H,24,27,28)

Standard InChI Key:  VQQCPWHLJXFLOG-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: 396.46

Molecular Weight (Monoisotopic): 396.1811

AlogP: 4.00

#Rotatable Bonds: 5

Polar Surface Area: 85.82

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.57

CX Basic pKa: 3.99

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -1.48

References

1. Lewis A,Beresford A,Chambers MS,Clark G,Hartley DC,Hirst KL,Higashino M,Kawahadara S,Nakanishi M,Saito T,Imagawa A,Habashita H,Maidment S,Macleod AM,Owens AP,Rae A,Rouse C,Wishart G.  (2020)  Discovery of ONO-8590580: A novel, potent and selective GABA α negative allosteric modulator for the treatment of cognitive disorders.,  30  (22): [PMID:32898695] [10.1016/j.bmcl.2020.127536]

Source

Source(1):

• Scientific Literature