4-(3-(1R,2R)-2-(2,4-Difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-4-oxo-3,4-dihydro-pyrrolo[1,2-d][1,2,4]triazin-7-yl)benzonitrile

ID: ALA4799385

Chembl Id: CHEMBL4799385

PubChem CID: 126558830

Max Phase: Preclinical

Molecular Formula: C25H19F2N7O2

Molecular Weight: 487.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](n1ncc2cc(-c3ccc(C#N)cc3)cn2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C25H19F2N7O2/c1-16(25(36,13-32-15-29-14-31-32)22-7-6-20(26)9-23(22)27)34-24(35)33-12-19(8-21(33)11-30-34)18-4-2-17(10-28)3-5-18/h2-9,11-12,14-16,36H,13H2,1H3/t16-,25-/m1/s1

Standard InChI Key:  QYAGZXUERSYEOH-PUAOIOHZSA-N

Alternative Forms

1. Parent:

   

   ALA4799385

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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: 487.47

Molecular Weight (Monoisotopic): 487.1568

AlogP: 3.05

#Rotatable Bonds: 6

Polar Surface Area: 114.03

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.54

CX Basic pKa: 2.26

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -1.25

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