ID: ALA4461286

Max Phase: Preclinical

Molecular Formula: C23H22Cl2F2N4O3

Molecular Weight: 511.36

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(OC1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C23H22Cl2F2N4O3/c24-15-1-3-18(20(25)9-15)22(32)34-17-5-7-30(8-6-17)11-23(33,12-31-14-28-13-29-31)19-4-2-16(26)10-21(19)27/h1-4,9-10,13-14,17,33H,5-8,11-12H2

Standard InChI Key:  UOLCUJWKQAGNTC-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: 511.36

Molecular Weight (Monoisotopic): 510.1037

AlogP: 4.07

#Rotatable Bonds: 7

Polar Surface Area: 80.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.85

CX Basic pKa: 7.80

CX LogP: 4.06

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -1.11

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