ID: ALA3422938

Max Phase: Preclinical

Molecular Formula: C20H18Cl2N2O3

Molecular Weight: 405.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1

Standard InChI:  InChI=1S/C20H18Cl2N2O3/c1-26-20(25)15-4-2-14(3-5-15)12-27-19(11-24-9-8-23-13-24)17-7-6-16(21)10-18(17)22/h2-10,13,19H,11-12H2,1H3

Standard InChI Key:  DLDIQLKUMZHCHX-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: 405.28

Molecular Weight (Monoisotopic): 404.0694

AlogP: 4.93

#Rotatable Bonds: 7

Polar Surface Area: 53.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.48

CX LogP: 4.75

CX LogD: 4.72

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -0.84

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