ID: ALA155504

Max Phase: Preclinical

Molecular Formula: C15H13N3O2S

Molecular Weight: 299.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C(=O)C(=Cc2c[nH]c3ccccc23)C(=O)N(C)C1=S

Standard InChI:  InChI=1S/C15H13N3O2S/c1-17-13(19)11(14(20)18(2)15(17)21)7-9-8-16-12-6-4-3-5-10(9)12/h3-8,16H,1-2H3

Standard InChI Key:  RURMMLRDPYRPRU-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: 299.36

Molecular Weight (Monoisotopic): 299.0728

AlogP: 1.77

#Rotatable Bonds: 1

Polar Surface Area: 56.41

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.50

Np Likeness Score: -0.79

References

1. Voss ME, Carter PH, Tebben AJ, Scherle PA, Brown GD, Thompson LA, Xu M, Lo YC, Yang G, Liu RQ, Strzemienski P, Everlof JG, Trzaskos JM, Decicco CP..  (2003)  Both 5-arylidene-2-thioxodihydropyrimidine-4,6(1H,5H)-diones and 3-thioxo-2,3-dihydro-1H-imidazo[1,5-a]indol-1-ones are light-dependent tumor necrosis factor-alpha antagonists.,  13  (3): [PMID:12565966] [10.1016/s0960-894x(02)00941-1]

Source

Source(1):

• Scientific Literature