Bis(4-tert-butyl-benzyl)-[2-(2,4-dichlorophenyl)-3-[1,2,4]triazol-1-yl-propyl]amine

ID: ALA2251922

PubChem CID: 23635101

Max Phase: Preclinical

Molecular Formula: C33H40Cl2N4

Molecular Weight: 563.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(CN(Cc2ccc(C(C)(C)C)cc2)CC(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1

Standard InChI:  InChI=1S/C33H40Cl2N4/c1-32(2,3)27-11-7-24(8-12-27)18-38(19-25-9-13-28(14-10-25)33(4,5)6)20-26(21-39-23-36-22-37-39)30-16-15-29(34)17-31(30)35/h7-17,22-23,26H,18-21H2,1-6H3

Standard InChI Key:  PQFOCGTWWBRCCL-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2251922

   N,N-bis[(4-tert-butylphenyl)methyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 563.62

Molecular Weight (Monoisotopic): 562.2630

AlogP: 8.67

#Rotatable Bonds: 9

Polar Surface Area: 33.95

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.16

CX LogP: 9.15

CX LogD: 7.39

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -1.22

References

1. Arnoldi A, Dallavalle S, Merlini L, Musso L, Farina G, Moretti M, Jayasinghe L..  (2007)  Synthesis and antifungal activity of a series of N-substituted [2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)]propylamines.,  55  (20): [PMID:17896810] [10.1021/jf071631g]

Source

Source(1):

• Scientific Literature