ID: ALA3407844

Max Phase: Preclinical

Molecular Formula: C23H28N2O3

Molecular Weight: 380.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN1CC(C)(C)OC(=O)C1CC(=O)NCc1cccc(-c2ccccc2)c1

Standard InChI:  InChI=1S/C23H28N2O3/c1-4-25-16-23(2,3)28-22(27)20(25)14-21(26)24-15-17-9-8-12-19(13-17)18-10-6-5-7-11-18/h5-13,20H,4,14-16H2,1-3H3,(H,24,26)

Standard InChI Key:  JFDRNBKIUXDUGP-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: 380.49

Molecular Weight (Monoisotopic): 380.2100

AlogP: 3.39

#Rotatable Bonds: 6

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.27

CX LogP: 3.41

CX LogD: 3.38

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.78

Np Likeness Score: -0.33

References

1. Bardiot D, Thevissen K, De Brucker K, Peeters A, Cos P, Taborda CP, McNaughton M, Maes L, Chaltin P, Cammue BP, Marchand A..  (2015)  2-(2-oxo-morpholin-3-yl)-acetamide derivatives as broad-spectrum antifungal agents.,  58  (3): [PMID:25585716] [10.1021/jm501814x]

Source

Source(1):

• Scientific Literature