ID: ALA1242426

Max Phase: Preclinical

Molecular Formula: C31H22N4O3S

Molecular Weight: 530.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-n2c(-c3sc(NC(=O)c4ccccc4)nc3-c3ccccc3)nc3ccccc3c2=O)cc1

Standard InChI:  InChI=1S/C31H22N4O3S/c1-38-23-18-16-22(17-19-23)35-28(32-25-15-9-8-14-24(25)30(35)37)27-26(20-10-4-2-5-11-20)33-31(39-27)34-29(36)21-12-6-3-7-13-21/h2-19H,1H3,(H,33,34,36)

Standard InChI Key:  NSPLCYNFENUCGD-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: 530.61

Molecular Weight (Monoisotopic): 530.1413

AlogP: 6.44

#Rotatable Bonds: 6

Polar Surface Area: 86.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.76

CX Basic pKa:

CX LogP: 6.95

CX LogD: 6.95

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: -1.20

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