ID: ALA2392522

Max Phase: Preclinical

Molecular Formula: C17H19ClN2O3

Molecular Weight: 334.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(CCl)oc(CN2CCN(c3ccccc3)CC2)c1O

Standard InChI:  InChI=1S/C17H19ClN2O3/c18-11-14-10-15(21)17(22)16(23-14)12-19-6-8-20(9-7-19)13-4-2-1-3-5-13/h1-5,10,22H,6-9,11-12H2

Standard InChI Key:  VCAARCPXUJWVIU-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: 334.80

Molecular Weight (Monoisotopic): 334.1084

AlogP: 2.41

#Rotatable Bonds: 4

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: 9.02

CX Basic pKa: 5.56

CX LogP: 2.46

CX LogD: 2.44

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: -0.67

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