ID: ALA3407691

Max Phase: Preclinical

Molecular Formula: C17H23ClN2O3

Molecular Weight: 338.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN1CC(C)(C)OC(=O)C1CC(=O)NCc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C17H23ClN2O3/c1-4-20-11-17(2,3)23-16(22)14(20)9-15(21)19-10-12-5-7-13(18)8-6-12/h5-8,14H,4,9-11H2,1-3H3,(H,19,21)

Standard InChI Key:  YFEFXZMGVVLTDP-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: 338.84

Molecular Weight (Monoisotopic): 338.1397

AlogP: 2.37

#Rotatable Bonds: 5

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: 2.37

CX LogD: 2.34

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -0.53

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