ID: ALA1818499

Max Phase: Preclinical

Molecular Formula: C35H26BrF2N3O5

Molecular Weight: 686.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C2=C(c3ccc(Br)cc3)/C(=C/c3ccc(OCC(O)(Cn4cncn4)c4ccc(F)cc4F)cc3)OC2=O)cc1

Standard InChI:  InChI=1S/C35H26BrF2N3O5/c1-44-27-13-6-24(7-14-27)33-32(23-4-8-25(36)9-5-23)31(46-34(33)42)16-22-2-11-28(12-3-22)45-19-35(43,18-41-21-39-20-40-41)29-15-10-26(37)17-30(29)38/h2-17,20-21,43H,18-19H2,1H3/b31-16-

Standard InChI Key:  CZURWQIOOKCOPD-ACXHZZMFSA-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: 686.51

Molecular Weight (Monoisotopic): 685.1024

AlogP: 6.80

#Rotatable Bonds: 10

Polar Surface Area: 95.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.44

CX Basic pKa: 2.00

CX LogP: 6.84

CX LogD: 6.84

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.16

Np Likeness Score: -0.47

References

1. Borate HB, Sawargave SP, Chavan SP, Chandavarkar MA, Iyer R, Tawte A, Rao D, Deore JV, Kudale AS, Mahajan PS, Kangire GS..  (2011)  Novel hybrids of fluconazole and furanones: design, synthesis and antifungal activity.,  21  (16): [PMID:21757344] [10.1016/j.bmcl.2011.06.022]

Source

Source(1):

• Scientific Literature