5-(4-((4-(2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl)piperazin-1-yl)methyl)phenoxy)-N-hydroxypentanamide

ID: ALA4870228

PubChem CID: 164621114

Max Phase: Preclinical

Molecular Formula: C27H34F2N6O4

Molecular Weight: 544.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCOc1ccc(CN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1)NO

Standard InChI:  InChI=1S/C27H34F2N6O4/c28-22-6-9-24(25(29)15-22)27(37,18-35-20-30-19-31-35)17-34-12-10-33(11-13-34)16-21-4-7-23(8-5-21)39-14-2-1-3-26(36)32-38/h4-9,15,19-20,37-38H,1-3,10-14,16-18H2,(H,32,36)

Standard InChI Key:  JMRMSEHXRWHUNR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4870228

   ---

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: 544.60

Molecular Weight (Monoisotopic): 544.2610

AlogP: 2.32

#Rotatable Bonds: 13

Polar Surface Area: 115.98

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.91

CX Basic pKa: 7.15

CX LogP: 1.98

CX LogD: 1.88

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.17

Np Likeness Score: -0.99

References

1. Zhu T, Chen X, Li C, Tu J, Liu N, Xu D, Sheng C..  (2021)  Lanosterol 14α-demethylase (CYP51)/histone deacetylase (HDAC) dual inhibitors for treatment of Candida tropicalis and Cryptococcus neoformans infections.,  221  [PMID:33992927] [10.1016/j.ejmech.2021.113524]

Source

Source(1):

• Scientific Literature