ID: ALA234052

Max Phase: Preclinical

Molecular Formula: C14H11N3O2S

Molecular Weight: 285.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CONC1=NC(=O)/C(=C/c2ccc3ncccc3c2)S1

Standard InChI:  InChI=1S/C14H11N3O2S/c1-19-17-14-16-13(18)12(20-14)8-9-4-5-11-10(7-9)3-2-6-15-11/h2-8H,1H3,(H,16,17,18)/b12-8-

Standard InChI Key:  HUBFHDCOBSCSRE-WQLSENKSSA-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: 285.33

Molecular Weight (Monoisotopic): 285.0572

AlogP: 2.36

#Rotatable Bonds: 2

Polar Surface Area: 63.58

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.44

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -1.49

References

1. Chen S, Chen L, Le NT, Zhao C, Sidduri A, Lou JP, Michoud C, Portland L, Jackson N, Liu JJ, Konzelmann F, Chi F, Tovar C, Xiang Q, Chen Y, Wen Y, Vassilev LT..  (2007)  Synthesis and activity of quinolinyl-methylene-thiazolinones as potent and selective cyclin-dependent kinase 1 inhibitors.,  17  (8): [PMID:17303421] [10.1016/j.bmcl.2007.01.081]

2. Wilke KE, Fihn CA, Carlson EE..  (2018)  Screening serine/threonine and tyrosine kinase inhibitors for histidine kinase inhibition.,  26  (19): [PMID:29706527] [10.1016/j.bmc.2018.04.047]

Source

Source(1):

• Scientific Literature