ID: ALA2041736

Max Phase: Preclinical

Molecular Formula: C26H21ClN4O5S

Molecular Weight: 537.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-c2nnc(SCc3ccccc3Cl)n2N2C(=O)c3ccccc3C2=O)cc(OC)c1OC

Standard InChI:  InChI=1S/C26H21ClN4O5S/c1-34-20-12-16(13-21(35-2)22(20)36-3)23-28-29-26(37-14-15-8-4-7-11-19(15)27)30(23)31-24(32)17-9-5-6-10-18(17)25(31)33/h4-13H,14H2,1-3H3

Standard InChI Key:  UPCQCJQGJIQFSP-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: 537.00

Molecular Weight (Monoisotopic): 536.0921

AlogP: 4.85

#Rotatable Bonds: 8

Polar Surface Area: 95.78

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.46

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -1.14

References

1. Zhao PL, Ma WF, Duan AN, Zou M, Yan YC, You WW, Wu SG..  (2012)  One-pot synthesis of novel isoindoline-1,3-dione derivatives bearing 1,2,4-triazole moiety and their preliminary biological evaluation.,  54  [PMID:22809558] [10.1016/j.ejmech.2012.06.041]

Source

Source(1):

• Scientific Literature