ID: ALA3247022

Max Phase: Preclinical

Molecular Formula: C21H18Cl2N2O6

Molecular Weight: 375.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1cccc(Cl)c1)OC(Cn1ccnc1)c1ccc(Cl)cc1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C19H16Cl2N2O2.C2H2O4/c20-16-6-4-15(5-7-16)18(12-23-9-8-22-13-23)25-19(24)11-14-2-1-3-17(21)10-14;3-1(4)2(5)6/h1-10,13,18H,11-12H2;(H,3,4)(H,5,6)

Standard InChI Key:  MVFWYLBPHWUKRF-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: 375.25

Molecular Weight (Monoisotopic): 374.0589

AlogP: 4.72

#Rotatable Bonds: 6

Polar Surface Area: 44.12

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.77

CX LogP: 4.66

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -1.09

References

1. Walker KA, Hirschfeld DR, Marx M..  (1978)  Antimycotic imidazoles. 2. Synthesis and antifungal properties of esters of 1-[2-hydroxy(mercapto)-2-phenylethyl]-1H-imidazoles.,  21  (12): [PMID:722748] [10.1021/jm00210a037]

Source

Source(1):

• Scientific Literature