NA

ID: ALA4536518

PubChem CID: 155548287

Max Phase: Preclinical

Molecular Formula: C25H25N7O5

Molecular Weight: 503.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO/N=C1\C(=O)N(CCOCCn2cc(CN3C(=O)/C(=N\OC)c4ccccc43)nn2)c2ccccc21

Standard InChI:  InChI=1S/C25H25N7O5/c1-35-27-22-18-7-3-5-9-20(18)31(24(22)33)12-14-37-13-11-30-15-17(26-29-30)16-32-21-10-6-4-8-19(21)23(25(32)34)28-36-2/h3-10,15H,11-14,16H2,1-2H3/b27-22-,28-23-

Standard InChI Key:  BJTFIGZNPMPKOA-YNQDYZLWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4536518

   ---

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): 503.1917

AlogP: 1.59

#Rotatable Bonds: 10

Polar Surface Area: 123.74

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.34

CX LogP: 2.04

CX LogD: 2.04

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -1.22

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