ID: ALA4741596

Max Phase: Preclinical

Molecular Formula: C26H28N2O6S

Molecular Weight: 496.59

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(/C=C/C2=CC(c3cc(OC)c(OC)c(OC)c3)N3C=CSC3=N2)cc(OC)c1OC

Standard InChI:  InChI=1S/C26H28N2O6S/c1-29-20-11-16(12-21(30-2)24(20)33-5)7-8-18-15-19(28-9-10-35-26(28)27-18)17-13-22(31-3)25(34-6)23(14-17)32-4/h7-15,19H,1-6H3/b8-7+

Standard InChI Key:  DMNSACXCYHMJLQ-BQYQJAHWSA-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: 496.59

Molecular Weight (Monoisotopic): 496.1668

AlogP: 5.27

#Rotatable Bonds: 9

Polar Surface Area: 70.98

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.34

CX LogP: 3.71

CX LogD: 3.70

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: 0.12

References

1. Al-Rashood ST,Elshahawy SS,El-Qaias AM,El-Behedy DS,Hassanin AA,El-Sayed SM,El-Messery SM,Shaldam MA,Hassan GS.  (2020)  New thiazolopyrimidine as anticancer agents: Synthesis, biological evaluation, DNA binding, molecular modeling and ADMET study.,  30  (23.0): [PMID:33068712] [10.1016/j.bmcl.2020.127611]

Source

Source(1):

• Scientific Literature