ID: ALA3422940

Max Phase: Preclinical

Molecular Formula: C19H15Cl3N2O3

Molecular Weight: 425.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccccc1Cl

Standard InChI:  InChI=1S/C19H15Cl3N2O3/c20-12-5-6-13(16(22)9-12)17(10-24-8-7-23-11-24)27-18(19(25)26)14-3-1-2-4-15(14)21/h1-9,11,17-18H,10H2,(H,25,26)

Standard InChI Key:  XXEDIWDRYDMPNX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 425.70

Molecular Weight (Monoisotopic): 424.0148

AlogP: 5.43

#Rotatable Bonds: 7

Polar Surface Area: 64.35

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.40

CX Basic pKa: 6.48

CX LogP: 4.22

CX LogD: 3.26

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -0.90

References

1. Ramírez-Villalva A, González-Calderón D, González-Romero C, Morales-Rodríguez M, Jauregui-Rodríguez B, Cuevas-Yáñez E, Fuentes-Benítes A..  (2015)  A facile synthesis of novel miconazole analogues and the evaluation of their antifungal activity.,  97  [PMID:25989345] [10.1016/j.ejmech.2015.04.047]

Source

Source(1):

• Scientific Literature