1-((3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)((6-methoxybenzo[d]thiazol-2-yl)amino)methyl)naphthalen-2-ol

ID: ALA4570163

PubChem CID: 155564310

Max Phase: Preclinical

Molecular Formula: C34H25ClN4O2S

Molecular Weight: 589.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2nc(NC(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c3c(O)ccc4ccccc34)sc2c1

Standard InChI:  InChI=1S/C34H25ClN4O2S/c1-41-25-16-17-28-30(19-25)42-34(36-28)37-33(31-26-10-6-5-7-21(26)13-18-29(31)40)27-20-39(24-8-3-2-4-9-24)38-32(27)22-11-14-23(35)15-12-22/h2-20,33,40H,1H3,(H,36,37)

Standard InChI Key:  MCMZTARURFXRFN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4570163

   ---

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: 589.12

Molecular Weight (Monoisotopic): 588.1387

AlogP: 8.87

#Rotatable Bonds: 7

Polar Surface Area: 72.20

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.92

CX Basic pKa: 3.54

CX LogP: 9.03

CX LogD: 9.02

Aromatic Rings: 7

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: -1.41

References

1. Nagaraju B, Kovvuri J, Kumar CG, Routhu SR, Shareef MA, Kadagathur M, Adiyala PR, Alavala S, Nagesh N, Kamal A..  (2019)  Synthesis and biological evaluation of pyrazole linked benzothiazole-β-naphthol derivatives as topoisomerase I inhibitors with DNA binding ability.,  27  (5): [PMID:30679134] [10.1016/j.bmc.2019.01.011]

Source

Source(1):

• Scientific Literature