ID: ALA2041733

Max Phase: Preclinical

Molecular Formula: C21H18N4O3S

Molecular Weight: 406.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1nnc(SCC(=O)c2ccccc2)n1N1C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C21H18N4O3S/c1-2-8-18-22-23-21(29-13-17(26)14-9-4-3-5-10-14)24(18)25-19(27)15-11-6-7-12-16(15)20(25)28/h3-7,9-12H,2,8,13H2,1H3

Standard InChI Key:  MAXKBNZBJCHYPA-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: 406.47

Molecular Weight (Monoisotopic): 406.1100

AlogP: 3.14

#Rotatable Bonds: 7

Polar Surface Area: 85.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.48

CX Basic pKa: 1.21

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.34

Np Likeness Score: -1.46

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