ID: ALA3822572

Max Phase: Preclinical

Molecular Formula: C20H17N7S

Molecular Weight: 387.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1ccc(CN(c2ccc3[nH]ncc3c2)c2nc(-c3ccccn3)cs2)n1

Standard InChI:  InChI=1S/C20H17N7S/c1-26-9-7-15(25-26)12-27(16-5-6-17-14(10-16)11-22-24-17)20-23-19(13-28-20)18-4-2-3-8-21-18/h2-11,13H,12H2,1H3,(H,22,24)

Standard InChI Key:  DDEMFZYBCBJLRK-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: 387.47

Molecular Weight (Monoisotopic): 387.1266

AlogP: 4.15

#Rotatable Bonds: 5

Polar Surface Area: 75.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.98

CX Basic pKa: 2.25

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -2.21

References

1. Gardinier KM, Gernert DL, Porter WJ, Reel JK, Ornstein PL, Spinazze P, Stevens FC, Hahn P, Hollinshead SP, Mayhugh D, Schkeryantz J, Khilevich A, De Frutos O, Gleason SD, Kato AS, Luffer-Atlas D, Desai PV, Swanson S, Burris KD, Ding C, Heinz BA, Need AB, Barth VN, Stephenson GA, Diseroad BA, Woods TA, Yu H, Bredt D, Witkin JM..  (2016)  Discovery of the First α-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid (AMPA) Receptor Antagonist Dependent upon Transmembrane AMPA Receptor Regulatory Protein (TARP) γ-8.,  59  (10): [PMID:27067148] [10.1021/acs.jmedchem.6b00125]

Source

Source(1):

• Scientific Literature