3-(N-(3,4,5-trimethoxyphenyl)quinoline-8-sulfonamido)propyl 4-ethylpiperazine-1-carbodithioate

ID: ALA5273300

Max Phase: Preclinical

Molecular Formula: C28H36N4O5S3

Molecular Weight: 604.82

Names and Identifiers

Canonical SMILES:  CCN1CCN(C(=S)SCCCN(c2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2cccc3cccnc23)CC1

Standard InChI:  InChI=1S/C28H36N4O5S3/c1-5-30-14-16-31(17-15-30)28(38)39-18-8-13-32(22-19-23(35-2)27(37-4)24(20-22)36-3)40(33,34)25-11-6-9-21-10-7-12-29-26(21)25/h6-7,9-12,19-20H,5,8,13-18H2,1-4H3

Standard InChI Key:  JXTZWMLHDBVEEE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5273300

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 604.82

Molecular Weight (Monoisotopic): 604.1848

AlogP: 4.50

#Rotatable Bonds: 11

Polar Surface Area: 84.44

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.93

CX LogP: 4.04

CX LogD: 3.91

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -1.40

References

1. Van de Walle T, Cools L, Mangelinckx S, D'hooghe M..  (2021)  Recent contributions of quinolines to antimalarial and anticancer drug discovery research.,  226  [PMID:34655985] [10.1016/j.ejmech.2021.113865]

Source

Source(1):

• Scientific Literature