ID: ALA4543140

Max Phase: Preclinical

Molecular Formula: C26H26F2N4O4

Molecular Weight: 496.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(CC)c1ccc2cc(C(=O)NCC(O)(Cn3ccnc3)c3ccc(F)cc3F)c(=O)oc2c1

Standard InChI:  InChI=1S/C26H26F2N4O4/c1-3-32(4-2)19-7-5-17-11-20(25(34)36-23(17)13-19)24(33)30-14-26(35,15-31-10-9-29-16-31)21-8-6-18(27)12-22(21)28/h5-13,16,35H,3-4,14-15H2,1-2H3,(H,30,33)

Standard InChI Key:  AMBTYCRGILFXLR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 496.51

Molecular Weight (Monoisotopic): 496.1922

AlogP: 3.43

#Rotatable Bonds: 9

Polar Surface Area: 100.60

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.56

CX Basic pKa: 6.77

CX LogP: 2.82

CX LogD: 2.75

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -1.16

References

1. Elias R, Benhamou RI, Jaber QZ, Dorot O, Zada SL, Oved K, Pichinuk E, Fridman M..  (2019)  Antifungal activity, mode of action variability, and subcellular distribution of coumarin-based antifungal azoles.,  179  [PMID:31288127] [10.1016/j.ejmech.2019.07.003]

Source

Source(1):

• Scientific Literature