ID: ALA2392538

Max Phase: Preclinical

Molecular Formula: C19H20ClF3N2O3

Molecular Weight: 416.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(CCl)oc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O

Standard InChI:  InChI=1S/C19H20ClF3N2O3/c20-10-15-9-16(26)18(27)17(28-15)12-25-7-5-24(6-8-25)11-13-1-3-14(4-2-13)19(21,22)23/h1-4,9,27H,5-8,10-12H2

Standard InChI Key:  CNZSFXIZNFEZQE-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: 416.83

Molecular Weight (Monoisotopic): 416.1115

AlogP: 3.42

#Rotatable Bonds: 5

Polar Surface Area: 56.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.95

CX Basic pKa: 6.52

CX LogP: 3.17

CX LogD: 3.10

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.76

Np Likeness Score: -0.60

References

1. Aytemir MD, Ozçelik B, Karakaya G..  (2013)  Evaluation of bioactivities of chlorokojic acid derivatives against dermatophytes couplet with cytotoxicity.,  23  (12): [PMID:23664872] [10.1016/j.bmcl.2013.03.098]

2. He M, Fan M, Peng Z, Wang G..  (2021)  An overview of hydroxypyranone and hydroxypyridinone as privileged scaffolds for novel drug discovery.,  221  [PMID:34023737] [10.1016/j.ejmech.2021.113546]

Source

Source(1):

• Scientific Literature