ID: ALA2170270

Max Phase: Preclinical

Molecular Formula: C28H30FN5O2

Molecular Weight: 487.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC(CN1CCN(c2ccc(OCc3ccc(F)cc3)cc2)CC1)(Cn1cncn1)c1ccccc1

Standard InChI:  InChI=1S/C28H30FN5O2/c29-25-8-6-23(7-9-25)18-36-27-12-10-26(11-13-27)33-16-14-32(15-17-33)19-28(35,20-34-22-30-21-31-34)24-4-2-1-3-5-24/h1-13,21-22,35H,14-20H2

Standard InChI Key:  KKLXTLHEFHISAV-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: 487.58

Molecular Weight (Monoisotopic): 487.2384

AlogP: 3.71

#Rotatable Bonds: 9

Polar Surface Area: 66.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.18

CX Basic pKa: 7.93

CX LogP: 4.20

CX LogD: 3.56

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -1.31

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