4'-(1-decyl-2,3-triazol-4-yl)phenyl-2,2':6',2"-terpyridine

ID: ALA4753674

PubChem CID: 162653636

Max Phase: Preclinical

Molecular Formula: C33H36N6

Molecular Weight: 516.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCn1cc(-c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)nn1

Standard InChI:  InChI=1S/C33H36N6/c1-2-3-4-5-6-7-8-13-22-39-25-33(37-38-39)27-18-16-26(17-19-27)28-23-31(29-14-9-11-20-34-29)36-32(24-28)30-15-10-12-21-35-30/h9-12,14-21,23-25H,2-8,13,22H2,1H3

Standard InChI Key:  IPNHHWMEUBLGLU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4753674

   ---

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: 516.69

Molecular Weight (Monoisotopic): 516.3001

AlogP: 8.27

#Rotatable Bonds: 13

Polar Surface Area: 69.38

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.24

CX LogP: 8.88

CX LogD: 8.88

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.15

Np Likeness Score: -0.91

References

1. Malarz K,Zych D,Kuczak M,Musioł R,Mrozek-Wilczkiewicz A.  (2020)  Anticancer activity of 4'-phenyl-2,2':6',2″-terpyridines - behind the metal complexation.,  189  [PMID:31962262] [10.1016/j.ejmech.2020.112039]

Source

Source(1):

• Scientific Literature