ID: ALA3422937

Max Phase: Preclinical

Molecular Formula: C21H22Cl2N2O3

Molecular Weight: 421.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CCOC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1OC

Standard InChI:  InChI=1S/C21H22Cl2N2O3/c1-26-19-6-3-15(11-20(19)27-2)7-10-28-21(13-25-9-8-24-14-25)17-5-4-16(22)12-18(17)23/h3-6,8-9,11-12,14,21H,7,10,13H2,1-2H3

Standard InChI Key:  WLGVXUXMTFTTDD-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: 421.32

Molecular Weight (Monoisotopic): 420.1007

AlogP: 5.21

#Rotatable Bonds: 9

Polar Surface Area: 45.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.48

CX LogP: 4.72

CX LogD: 4.69

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -0.55

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