ID: ALA3422939

Max Phase: Preclinical

Molecular Formula: C19H18Cl2N2O2

Molecular Weight: 377.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1

Standard InChI:  InChI=1S/C19H18Cl2N2O2/c20-16-5-6-17(18(21)9-16)19(10-23-8-7-22-13-23)25-12-15-3-1-14(11-24)2-4-15/h1-9,13,19,24H,10-12H2

Standard InChI Key:  LZLUJVLYFBNJGY-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: 377.27

Molecular Weight (Monoisotopic): 376.0745

AlogP: 4.64

#Rotatable Bonds: 7

Polar Surface Area: 47.28

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.48

CX LogP: 3.98

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -0.63

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