ID: ALA5276926

Max Phase: Preclinical

Molecular Formula: C15H16N2O3

Molecular Weight: 272.30

Representations

Canonical SMILES:  CC(C)/C=c1\[nH]c(=O)/c(=C/c2ccc(O)cc2)[nH]c1=O

Standard InChI:  InChI=1S/C15H16N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-9,18H,1-2H3,(H,16,20)(H,17,19)/b12-7-,13-8-

Standard InChI Key:  HLCLNHPURZDLOQ-AJDRMPRJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 272.30

Molecular Weight (Monoisotopic): 272.1161

AlogP: 0.03

#Rotatable Bonds: 2

Polar Surface Area: 85.95

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.02

CX Basic pKa:

CX LogP: 1.80

CX LogD: 1.37

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.72

Np Likeness Score: 0.93

References

1. Yi M, Lin S, Zhang B, Jin H, Ding L..  (2020)  Antiviral potential of natural products from marine microbes.,  207  [PMID:32937282] [10.1016/j.ejmech.2020.112790]

Source

Source(1):

• Scientific Literature