ID: ALA4455648

Max Phase: Preclinical

Molecular Formula: C23H23F2N5O5

Molecular Weight: 487.46

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(OC1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1ccccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C23H23F2N5O5/c24-16-5-6-19(20(25)11-16)23(32,13-29-15-26-14-27-29)12-28-9-7-17(8-10-28)35-22(31)18-3-1-2-4-21(18)30(33)34/h1-6,11,14-15,17,32H,7-10,12-13H2

Standard InChI Key:  SQMDRPYWXQQVRJ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 487.46

Molecular Weight (Monoisotopic): 487.1667

AlogP: 2.67

#Rotatable Bonds: 8

Polar Surface Area: 123.62

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.85

CX Basic pKa: 7.76

CX LogP: 2.79

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -1.13

References

1. Emami S, Ghobadi E, Saednia S, Hashemi SM..  (2019)  Current advances of triazole alcohols derived from fluconazole: Design, in vitro and in silico studies.,  170  [PMID:30897396] [10.1016/j.ejmech.2019.03.020]

Source

Source(1):

• Scientific Literature