3-(1-Hydroxynaphthalen-2-yl)-N,5-bis(3-methoxyphenyl)-pyrazoline-1-carbothioamide

ID: ALA4513842

PubChem CID: 136706217

Max Phase: Preclinical

Molecular Formula: C28H25N3O3S

Molecular Weight: 483.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(NC(=S)N2N=C(c3ccc4ccccc4c3O)CC2c2cccc(OC)c2)c1

Standard InChI:  InChI=1S/C28H25N3O3S/c1-33-21-10-5-8-19(15-21)26-17-25(24-14-13-18-7-3-4-12-23(18)27(24)32)30-31(26)28(35)29-20-9-6-11-22(16-20)34-2/h3-16,26,32H,17H2,1-2H3,(H,29,35)

Standard InChI Key:  KUPYEXLPZNOPGJ-UHFFFAOYSA-N

Molfile:  

 
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 10 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513842

   ---

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: 483.59

Molecular Weight (Monoisotopic): 483.1617

AlogP: 6.11

#Rotatable Bonds: 5

Polar Surface Area: 66.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.29

CX Basic pKa: 1.09

CX LogP: 6.07

CX LogD: 6.02

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -0.88

References

1. Shin SY, Ahn S, Yoon H, Jung H, Jung Y, Koh D, Lee YH, Lim Y..  (2016)  Colorectal anticancer activities of polymethoxylated 3-naphthyl-5-phenylpyrazoline-carbothioamides.,  26  (17): [PMID:27476140] [10.1016/j.bmcl.2016.07.037]

Source

Source(1):

• Scientific Literature