1,6-bis(1-((1-(4-(trifluoromethyl)phenyl)aziridin-2-yl)methyl)-1H-1,2,3-triazol-4-yl)hexane

ID: ALA5287253

Chembl Id: CHEMBL5287253

Max Phase: Preclinical

Molecular Formula: C30H32F6N8

Molecular Weight: 618.63

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(N2CC2Cn2cc(CCCCCCc3cn(CC4CN4c4ccc(C(F)(F)F)cc4)nn3)nn2)cc1

Standard InChI:  InChI=1S/C30H32F6N8/c31-29(32,33)21-7-11-25(12-8-21)43-19-27(43)17-41-15-23(37-39-41)5-3-1-2-4-6-24-16-42(40-38-24)18-28-20-44(28)26-13-9-22(10-14-26)30(34,35)36/h7-16,27-28H,1-6,17-20H2

Standard InChI Key:  GJBXDRAIVUDWJE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287253

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 618.63

Molecular Weight (Monoisotopic): 618.2654

AlogP: 6.03

#Rotatable Bonds: 13

Polar Surface Area: 67.44

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.80

CX LogP: 7.48

CX LogD: 7.48

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.10

Np Likeness Score: -0.78

References

1. Mondal S, Adhikari N, Banerjee S, Amin SA, Jha T..  (2020)  Matrix metalloproteinase-9 (MMP-9) and its inhibitors in cancer: A minireview.,  194  [PMID:32224379] [10.1016/j.ejmech.2020.112260]

Source

Source(1):

• Scientific Literature