8-(4-((4-(2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1yl)propyl)piperazin-1-yl)methyl)phenoxy)-N-hydroxyoctanamide

ID: ALA4865022

PubChem CID: 163196411

Max Phase: Preclinical

Molecular Formula: C30H40F2N6O4

Molecular Weight: 586.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCCOc1ccc(CN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1)NO

Standard InChI:  InChI=1S/C30H40F2N6O4/c31-25-9-12-27(28(32)18-25)30(40,21-38-23-33-22-34-38)20-37-15-13-36(14-16-37)19-24-7-10-26(11-8-24)42-17-5-3-1-2-4-6-29(39)35-41/h7-12,18,22-23,40-41H,1-6,13-17,19-21H2,(H,35,39)

Standard InChI Key:  OTKHPXIZGZXEAT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4865022

   ---

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: 586.68

Molecular Weight (Monoisotopic): 586.3079

AlogP: 3.49

#Rotatable Bonds: 16

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: 3.31

CX LogD: 3.21

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.13

Np Likeness Score: -0.90

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