ID: ALA1242247

Max Phase: Preclinical

Molecular Formula: C30H20N4O2S

Molecular Weight: 500.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccccc2)s1)c1ccccc1

Standard InChI:  InChI=1S/C30H20N4O2S/c35-28(21-14-6-2-7-15-21)33-30-32-25(20-12-4-1-5-13-20)26(37-30)27-31-24-19-11-10-18-23(24)29(36)34(27)22-16-8-3-9-17-22/h1-19H,(H,32,33,35)

Standard InChI Key:  WXWGZIFOXZNBIR-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: 500.58

Molecular Weight (Monoisotopic): 500.1307

AlogP: 6.43

#Rotatable Bonds: 5

Polar Surface Area: 76.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.76

CX Basic pKa:

CX LogP: 7.11

CX LogD: 7.11

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -1.23

References

1. Giri RS, Thaker HM, Giordano T, Chen B, Nuthalapaty S, Vasu KK, Sudarsanam V..  (2010)  Synthesis and evaluation of quinazolinone derivatives as inhibitors of NF-kappaB, AP-1 mediated transcription and eIF-4E mediated translational activation: inhibitors of multi-pathways involve in cancer.,  45  (9): [PMID:20557982] [10.1016/j.ejmech.2010.04.038]

2. Abdelrahman A,Yerande SG,Namasivayam V,Klapschinski TA,Alnouri MW,El-Tayeb A,Müller CE.  (2020)  Substituted 4-phenylthiazoles: Development of potent and selective A, A and dual A/A adenosine receptor antagonists.,  186  [PMID:31780082] [10.1016/j.ejmech.2019.111879]

Source

Source(1):

• Scientific Literature