ID: ALA45198

Max Phase: Preclinical

Molecular Formula: C22H18N4OS

Molecular Weight: 386.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1csc(-c2cc(-c3ccncc3)c3n(c2=O)CCCc2ccncc2-3)n1

Standard InChI:  InChI=1S/C22H18N4OS/c1-14-13-28-21(25-14)18-11-17(16-4-7-23-8-5-16)20-19-12-24-9-6-15(19)3-2-10-26(20)22(18)27/h4-9,11-13H,2-3,10H2,1H3

Standard InChI Key:  SRAWBNFSMIHBEM-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: 386.48

Molecular Weight (Monoisotopic): 386.1201

AlogP: 4.35

#Rotatable Bonds: 2

Polar Surface Area: 60.67

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.92

CX LogP: 1.94

CX LogD: 1.94

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -1.01

References

1. Crawforth J, Atack JR, Cook SM, Gibson KR, Nadin A, Owens AP, Pike A, Rowley M, Smith AJ, Sohal B, Sternfeld F, Wafford K, Street LJ..  (2004)  Tricyclic pyridones as functionally selective human GABAA alpha 2/3 receptor-ion channel ligands.,  14  (7): [PMID:15026049] [10.1016/j.bmcl.2004.01.057]

2. Bagal SK, Brown AD, Cox PJ, Omoto K, Owen RM, Pryde DC, Sidders B, Skerratt SE, Stevens EB, Storer RI, Swain NA..  (2013)  Ion channels as therapeutic targets: a drug discovery perspective.,  56  (3): [PMID:23121096] [10.1021/jm3011433]

Source

Source(1):

• Scientific Literature