8-(4-(4-((4-(2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl)piperazin-1-yl)methyl)phenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-hydroxyoctanamide

ID: ALA4875145

PubChem CID: 164629055

Max Phase: Preclinical

Molecular Formula: C32H41F2N9O4

Molecular Weight: 653.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCCn1ncn(-c2ccc(CN3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)c1=O)NO

Standard InChI:  InChI=1S/C32H41F2N9O4/c33-26-9-12-28(29(34)18-26)32(46,21-41-23-35-22-36-41)20-40-16-14-39(15-17-40)19-25-7-10-27(11-8-25)42-24-37-43(31(42)45)13-5-3-1-2-4-6-30(44)38-47/h7-12,18,22-24,46-47H,1-6,13-17,19-21H2,(H,38,44)

Standard InChI Key:  QQERCKFHWCYCNH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4875145

   ---

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: 653.73

Molecular Weight (Monoisotopic): 653.3250

AlogP: 2.46

#Rotatable Bonds: 16

Polar Surface Area: 146.57

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.92

CX Basic pKa: 7.17

CX LogP: 2.99

CX LogD: 2.89

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.09

Np Likeness Score: -1.04

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