rac-cis-1-(4-(((6,6-dibutyl-3-methoxy-3-methyl-1,2-dioxan-4-yl)methoxy)methyl)-1H-1,2,3-triazol-1-yl)-2-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol

ID: ALA4445415

Chembl Id: CHEMBL4445415

PubChem CID: 155517872

Max Phase: Preclinical

Molecular Formula: C29H42F2N6O5

Molecular Weight: 592.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC1(CCCC)C[C@@H](COCc2cn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)nn2)[C@@](C)(OC)OO1

Standard InChI:  InChI=1S/C29H42F2N6O5/c1-5-7-11-28(12-8-6-2)14-22(27(3,39-4)41-42-28)16-40-17-24-15-36(35-34-24)18-29(38,19-37-21-32-20-33-37)25-10-9-23(30)13-26(25)31/h9-10,13,15,20-22,38H,5-8,11-12,14,16-19H2,1-4H3/t22-,27-,29?/m0/s1

Standard InChI Key:  PZROJBMXMARWQZ-UCWKTWOXSA-N

Alternative Forms

1. Parent:

   

   ALA4445415

   ---

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: 592.69

Molecular Weight (Monoisotopic): 592.3185

AlogP: 4.70

#Rotatable Bonds: 16

Polar Surface Area: 118.57

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.68

CX Basic pKa: 2.00

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: -0.24

References

1. Ortalli M, Varani S, Rosso C, Quintavalla A, Lombardo M, Trombini C..  (2019)  Evaluation of synthetic substituted 1,2-dioxanes as novel agents against human leishmaniasis.,  170  [PMID:30878827] [10.1016/j.ejmech.2019.02.070]

Source

Source(1):

• Scientific Literature