4-(4-(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)butyl)-N-hydroxybenzamide

ID: ALA4871488

PubChem CID: 164620711

Max Phase: Preclinical

Molecular Formula: C35H39F2N9O4

Molecular Weight: 687.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NO)c1ccc(CCCCn2ncn(-c3ccc(CN4CCN(CC(O)(Cn5cncn5)c5ccc(F)cc5F)CC4)cc3)c2=O)cc1

Standard InChI:  InChI=1S/C35H39F2N9O4/c36-29-10-13-31(32(37)19-29)35(49,22-44-24-38-23-39-44)21-43-17-15-42(16-18-43)20-27-6-11-30(12-7-27)45-25-40-46(34(45)48)14-2-1-3-26-4-8-28(9-5-26)33(47)41-50/h4-13,19,23-25,49-50H,1-3,14-18,20-22H2,(H,41,47)

Standard InChI Key:  LQHCLMCDOJPBHU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4871488

   ---

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: 687.75

Molecular Weight (Monoisotopic): 687.3093

AlogP: 2.75

#Rotatable Bonds: 14

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: 9.21

CX Basic pKa: 7.17

CX LogP: 3.88

CX LogD: 3.67

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.09

Np Likeness Score: -1.09

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