NA

ID: ALA4548471

PubChem CID: 155545516

Max Phase: Preclinical

Molecular Formula: C35H33ClFN9O

Molecular Weight: 650.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1cccc(COc2ccc(Nc3ncnc4ccc(-n5cc(CNC6CCN(Cc7cccnc7)CC6)nn5)cc34)cc2Cl)c1

Standard InChI:  InChI=1S/C35H33ClFN9O/c36-32-16-28(6-9-34(32)47-22-24-3-1-5-26(37)15-24)42-35-31-17-30(7-8-33(31)40-23-41-35)46-21-29(43-44-46)19-39-27-10-13-45(14-11-27)20-25-4-2-12-38-18-25/h1-9,12,15-18,21,23,27,39H,10-11,13-14,19-20,22H2,(H,40,41,42)

Standard InChI Key:  YPCBGFOCIDDWOQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4548471

   ---

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: 650.16

Molecular Weight (Monoisotopic): 649.2481

AlogP: 6.47

#Rotatable Bonds: 11

Polar Surface Area: 105.91

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.12

CX LogP: 5.65

CX LogD: 4.85

Aromatic Rings: 6

Heavy Atoms: 47

QED Weighted: 0.16

Np Likeness Score: -1.98

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