ID: ALA2170256

Max Phase: Preclinical

Molecular Formula: C23H23NO3

Molecular Weight: 361.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N2OC(CO)CC2c2ccc(-c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C23H23NO3/c1-26-21-13-11-20(12-14-21)24-23(15-22(16-25)27-24)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-14,22-23,25H,15-16H2,1H3

Standard InChI Key:  LEVMIUWXDINKKO-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: 361.44

Molecular Weight (Monoisotopic): 361.1678

AlogP: 4.61

#Rotatable Bonds: 5

Polar Surface Area: 41.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -0.22

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