2-((benzo[d]thiazol-2-ylamino)methyl)-5,8-dimethoxynaphthalene-1,4-dione

ID: ALA5207622

PubChem CID: 142711867

Max Phase: Preclinical

Molecular Formula: C20H16N2O4S

Molecular Weight: 380.43

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c2c1C(=O)C=C(CNc1nc3ccccc3s1)C2=O

Standard InChI:  InChI=1S/C20H16N2O4S/c1-25-14-7-8-15(26-2)18-17(14)13(23)9-11(19(18)24)10-21-20-22-12-5-3-4-6-16(12)27-20/h3-9H,10H2,1-2H3,(H,21,22)

Standard InChI Key:  DILGDMOUKUCQQF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5207622

   ---

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: 380.43

Molecular Weight (Monoisotopic): 380.0831

AlogP: 3.73

#Rotatable Bonds: 5

Polar Surface Area: 77.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.22

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -0.32

References

1. Valipour M..  (2022)  Recent advances of antitumor shikonin/alkannin derivatives: A comprehensive overview focusing on structural classification, synthetic approaches, and mechanisms of action.,  235  [PMID:35367708] [10.1016/j.ejmech.2022.114314]

Source

Source(1):

• Scientific Literature