ID: ALA4448145

Max Phase: Preclinical

Molecular Formula: C23H32N2O5

Molecular Weight: 416.52

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)CNC)[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O

Standard InChI:  InChI=1S/C23H32N2O5/c1-15-5-8-18-22(2,17(15)7-6-16-10-12-29-21(16)28)11-9-19(23(18,3)25-14-26)30-20(27)13-24-4/h6-7,10,14,17-19,24H,1,5,8-9,11-13H2,2-4H3,(H,25,26)/b7-6+/t17-,18+,19-,22+,23+/m1/s1

Standard InChI Key:  CHUAIPTZSUPURX-WAMWYBIVSA-N

Molecule Features

Natural Product: No

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: 416.52

Molecular Weight (Monoisotopic): 416.2311

AlogP: 2.04

#Rotatable Bonds: 7

Polar Surface Area: 93.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.58

CX Basic pKa: 6.45

CX LogP: 1.81

CX LogD: 1.76

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: 2.98

References

1. Wang W, Wu Y, Yang K, Wu C, Tang R, Li H, Chen L..  (2019)  Synthesis of novel andrographolide beckmann rearrangement derivatives and evaluation of their HK2-related anti-inflammatory activities.,  173  [PMID:31009914] [10.1016/j.ejmech.2019.04.022]

Source

Source(1):

• Scientific Literature