ID: ALA2170255

Max Phase: Preclinical

Molecular Formula: C27H22FNO

Molecular Weight: 395.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc(N2OC(c3ccccc3)CC2c2ccc(-c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C27H22FNO/c28-24-15-17-25(18-16-24)29-26(19-27(30-29)23-9-5-2-6-10-23)22-13-11-21(12-14-22)20-7-3-1-4-8-20/h1-18,26-27H,19H2

Standard InChI Key:  RIUIQWCZQHYGMS-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: 395.48

Molecular Weight (Monoisotopic): 395.1685

AlogP: 7.12

#Rotatable Bonds: 4

Polar Surface Area: 12.47

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.33

CX LogD: 7.33

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -0.62

References

1. Kathiravan MK, Salake AB, Chothe AS, Dudhe PB, Watode RP, Mukta MS, Gadhwe S..  (2012)  The biology and chemistry of antifungal agents: a review.,  20  (19): [PMID:22902032] [10.1016/j.bmc.2012.04.045]

Source

Source(1):

• Scientific Literature