(6-chloro-2-(2-(1-(4-chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl)vinyl)quinolin-4-yl)(morpholino)methanone

ID: ALA4859626

PubChem CID: 164617094

Max Phase: Preclinical

Molecular Formula: C32H26Cl2N4O3

Molecular Weight: 585.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C/c2cc(C(=O)N3CCOCC3)c3cc(Cl)ccc3n2)cc1

Standard InChI:  InChI=1S/C32H26Cl2N4O3/c1-40-27-11-3-21(4-12-27)31-22(20-38(36-31)26-9-5-23(33)6-10-26)2-8-25-19-29(32(39)37-14-16-41-17-15-37)28-18-24(34)7-13-30(28)35-25/h2-13,18-20H,14-17H2,1H3/b8-2+

Standard InChI Key:  UTIFXRVYZVJPBY-KRXBUXKQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4859626

   ---

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: 585.49

Molecular Weight (Monoisotopic): 584.1382

AlogP: 7.05

#Rotatable Bonds: 6

Polar Surface Area: 69.48

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.71

CX LogP: 6.95

CX LogD: 6.95

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: -1.64

References

1. Ghanim AM, Rezq S, Ibrahim TS, Romero DG, Kothayer H..  (2021)  Novel 1,2,4-triazine-quinoline hybrids: The privileged scaffolds as potent multi-target inhibitors of LPS-induced inflammatory response via dual COX-2 and 15-LOX inhibition.,  219  [PMID:33892270] [10.1016/j.ejmech.2021.113457]

Source

Source(1):

• Scientific Literature