(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

ID: ALA5203517

Chembl Id: CHEMBL5203517

Cas Number: 183800-35-3

PubChem CID: 9852192

Max Phase: Preclinical

Molecular Formula: C29H29F6N3O4S

Molecular Weight: 629.62

Names and Identifiers

Canonical SMILES:  C[C@@H](S[C@H]1CO[C@H](/C=C/C=C/c2ccc(OCC(F)(F)C(F)F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C29H29F6N3O4S/c1-19(28(39,15-38-18-36-17-37-38)24-11-8-21(30)12-25(24)31)43-23-13-40-26(41-14-23)5-3-2-4-20-6-9-22(10-7-20)42-16-29(34,35)27(32)33/h2-12,17-19,23,26-27,39H,13-16H2,1H3/b4-2+,5-3+/t19-,23-,26-,28-/m1/s1

Standard InChI Key:  CLINAPYUTVBIPZ-PLIXZCSPSA-N

Alternative Forms

1. Parent:

   

   ALA5203517

   Unii-PN3anl99HW

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 629.62

Molecular Weight (Monoisotopic): 629.1783

AlogP: 5.86

#Rotatable Bonds: 13

Polar Surface Area: 78.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.75

CX Basic pKa: 2.00

CX LogP: 5.79

CX LogD: 5.79

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.19

Np Likeness Score: -0.60

References

1. Ghobadi E, Saednia S, Emami S..  (2022)  Synthetic approaches and structural diversity of triazolylbutanols derived from voriconazole in the antifungal drug development.,  231  [PMID:35134679] [10.1016/j.ejmech.2022.114161]

Source

Source(1):

• Scientific Literature