ID: ALA4472111

Max Phase: Preclinical

Molecular Formula: C12H15NO6

Molecular Weight: 269.25

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O

Standard InChI:  InChI=1S/C12H15NO6/c1-2-19-12(18)8(6-14)13-11(17)7-4-3-5-9(15)10(7)16/h3-5,8,14-16H,2,6H2,1H3,(H,13,17)/t8-/m0/s1

Standard InChI Key:  ZNAULGVROLOSBS-QMMMGPOBSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 269.25

Molecular Weight (Monoisotopic): 269.0899

AlogP: -0.25

#Rotatable Bonds: 5

Polar Surface Area: 116.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.30

CX Basic pKa:

CX LogP: 0.59

CX LogD: 0.54

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.43

Np Likeness Score: -0.07

References

1. Kishore N, Kumar P, Shanker K, Verma AK..  (2019)  Human disorders associated with inflammation and the evolving role of natural products to overcome.,  179  [PMID:31255927] [10.1016/j.ejmech.2019.06.034]

2. Ju Z, Shang Z, Mahmud T, Fang J, Liu Y, Pan Q, Lin X, Chen F..  (2023)  Synthesis and Anti-Inflammatory Activity of the Natural Cyclooxygenase-2 Inhibitor Axinelline A and Its Analogues.,  86  (4): [PMID:36880830] [10.1021/acs.jnatprod.2c01153]

Source

Source(1):

• Scientific Literature