ID: ALA4745527

Max Phase: Preclinical

Molecular Formula: C28H18N4O3S

Molecular Weight: 490.54

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccccc2)s1)c1ccco1

Standard InChI:  InChI=1S/C28H18N4O3S/c33-26(22-16-9-17-35-22)31-28-30-23(18-10-3-1-4-11-18)24(36-28)25-29-21-15-8-7-14-20(21)27(34)32(25)19-12-5-2-6-13-19/h1-17H,(H,30,31,33)

Standard InChI Key:  WCIAIIHXHNODHB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 490.54

Molecular Weight (Monoisotopic): 490.1100

AlogP: 6.02

#Rotatable Bonds: 5

Polar Surface Area: 90.02

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.94

CX Basic pKa:

CX LogP: 6.17

CX LogD: 6.17

Aromatic Rings: 6

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -1.47

References

1. 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