3-(N-(3,4,5-trimethoxyphenyl)quinoline-8-sulfonamido)propyl 4-(2-hydroxyethyl)piperazine-1-carbodithioate

ID: ALA5278433

Max Phase: Preclinical

Molecular Formula: C28H36N4O6S3

Molecular Weight: 620.82

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H36N4O6S3/c1-36-23-19-22(20-24(37-2)27(23)38-3)32(41(34,35)25-9-4-7-21-8-5-10-29-26(21)25)11-6-18-40-28(39)31-14-12-30(13-15-31)16-17-33/h4-5,7-10,19-20,33H,6,11-18H2,1-3H3

Standard InChI Key:  VHOPVKFCXPCBPF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5278433

   ---

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: 620.82

Molecular Weight (Monoisotopic): 620.1797

AlogP: 3.47

#Rotatable Bonds: 12

Polar Surface Area: 104.67

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.52

CX LogP: 2.99

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: -1.30

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