ID: ALA3407673

Max Phase: Preclinical

Molecular Formula: C19H25N3O3

Molecular Weight: 343.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN1CC(C)(C)OC(=O)C1CC(=O)Nc1ccc2c(ccn2C)c1

Standard InChI:  InChI=1S/C19H25N3O3/c1-5-22-12-19(2,3)25-18(24)16(22)11-17(23)20-14-6-7-15-13(10-14)8-9-21(15)4/h6-10,16H,5,11-12H2,1-4H3,(H,20,23)

Standard InChI Key:  ZPVVOKSYONOZRG-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: 343.43

Molecular Weight (Monoisotopic): 343.1896

AlogP: 2.53

#Rotatable Bonds: 4

Polar Surface Area: 63.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.86

CX Basic pKa: 6.10

CX LogP: 2.38

CX LogD: 2.36

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -0.72

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