7-Bromo-3-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one

ID: ALA4742914

Chembl Id: CHEMBL4742914

PubChem CID: 126558831

Max Phase: Preclinical

Molecular Formula: C18H15BrF2N6O2

Molecular Weight: 465.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](n1ncc2cc(Br)cn2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C18H15BrF2N6O2/c1-11(27-17(28)26-7-12(19)4-14(26)6-23-27)18(29,8-25-10-22-9-24-25)15-3-2-13(20)5-16(15)21/h2-7,9-11,29H,8H2,1H3/t11-,18-/m1/s1

Standard InChI Key:  WKSGHNQPQJEFBO-ADLMAVQZSA-N

Alternative Forms

1. Parent:

   

   ALA4742914

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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: 465.26

Molecular Weight (Monoisotopic): 464.0408

AlogP: 2.28

#Rotatable Bonds: 5

Polar Surface Area: 90.24

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.54

CX Basic pKa: 2.26

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -1.23

References

1. Montoir D,Guillon R,Gazzola S,Ourliac-Garnier I,Soklou KE,Tonnerre A,Picot C,Planchat A,Pagniez F,Le Pape P,Logé C.  (2020)  New azole antifungals with a fused triazinone scaffold.,  189  [PMID:32000050] [10.1016/j.ejmech.2020.112082]

Source

Source(1):

• Scientific Literature