Tert-butyl 4-(((2-((3-hydroxy-4-methoxybenzyl)(3,4,5-trimethoxyphenyl)amino)-2-oxoethyl)thio)carbonothioyl)piperazine-1-carboxylate

ID: ALA5082404

PubChem CID: 163322219

Max Phase: Preclinical

Molecular Formula: C29H39N3O8S2

Molecular Weight: 621.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CN(C(=O)CSC(=S)N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(OC)c(OC)c(OC)c2)cc1O

Standard InChI:  InChI=1S/C29H39N3O8S2/c1-29(2,3)40-27(35)30-10-12-31(13-11-30)28(41)42-18-25(34)32(17-19-8-9-22(36-4)21(33)14-19)20-15-23(37-5)26(39-7)24(16-20)38-6/h8-9,14-16,33H,10-13,17-18H2,1-7H3

Standard InChI Key:  GDBUMYUJEKZWFH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5082404

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 621.78

Molecular Weight (Monoisotopic): 621.2179

AlogP: 4.53

#Rotatable Bonds: 9

Polar Surface Area: 110.24

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.85

CX Basic pKa: ┄

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.40

Np Likeness Score: -0.94

References

1. Sun YX, Song J, Kong LJ, Sha BB, Tian XY, Liu XJ, Hu T, Chen P, Zhang SY..  (2022)  Design, synthesis and evaluation of novel bis-substituted aromatic amide dithiocarbamate derivatives as colchicine site tubulin polymerization inhibitors with potent anticancer activities.,  229  [PMID:34971875] [10.1016/j.ejmech.2021.114069]

Source

Source(1):

• Scientific Literature