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

ID: ALA5281044

Max Phase: Preclinical

Molecular Formula: C27H34N4O5S3

Molecular Weight: 590.79

Names and Identifiers

Canonical SMILES:  COc1cc(N(CCCSC(=S)N2CCN(C)CC2)S(=O)(=O)c2cccc3cccnc23)cc(OC)c1OC

Standard InChI:  InChI=1S/C27H34N4O5S3/c1-29-13-15-30(16-14-29)27(37)38-17-7-12-31(21-18-22(34-2)26(36-4)23(19-21)35-3)39(32,33)24-10-5-8-20-9-6-11-28-25(20)24/h5-6,8-11,18-19H,7,12-17H2,1-4H3

Standard InChI Key:  ZCKRQRRIUQBPCX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5281044

   ---

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: 590.79

Molecular Weight (Monoisotopic): 590.1691

AlogP: 4.11

#Rotatable Bonds: 10

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: 6.68

CX LogP: 3.68

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -1.29

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