NA

ID: ALA4531484

PubChem CID: 155546397

Max Phase: Preclinical

Molecular Formula: C26H25N5O6

Molecular Weight: 503.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)/C(=N/O)C(=O)N2CCOCCn1cc(COc2ccc3c(C)cc(=O)oc3c2)nn1

Standard InChI:  InChI=1S/C26H25N5O6/c1-16-3-6-22-21(11-16)25(28-34)26(33)31(22)8-10-35-9-7-30-14-18(27-29-30)15-36-19-4-5-20-17(2)12-24(32)37-23(20)13-19/h3-6,11-14,34H,7-10,15H2,1-2H3/b28-25-

Standard InChI Key:  ZVFCOEOXHWHBEK-FVDSYPCUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4531484

   ---

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: 503.52

Molecular Weight (Monoisotopic): 503.1805

AlogP: 2.82

#Rotatable Bonds: 9

Polar Surface Area: 132.28

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.27

CX Basic pKa: ┄

CX LogP: 2.90

CX LogD: 2.53

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.16

Np Likeness Score: -1.35

References

1. Xu Z, Zhao SJ, Liu Y..  (2019)  1,2,3-Triazole-containing hybrids as potential anticancer agents: Current developments, action mechanisms and structure-activity relationships.,  183  [PMID:31546197] [10.1016/j.ejmech.2019.111700]

Source

Source(1):

• Scientific Literature