ID: ALA4440743

Max Phase: Preclinical

Molecular Formula: C22H30N2O5

Molecular Weight: 402.49

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C22H30N2O5/c1-14-4-7-17-21(2,16(14)6-5-15-9-11-28-20(15)27)10-8-18(29-19(26)12-23)22(17,3)24-13-25/h5-6,9,13,16-18H,1,4,7-8,10-12,23H2,2-3H3,(H,24,25)/b6-5+/t16-,17+,18-,21+,22+/m1/s1

Standard InChI Key:  HOBGPDMGZWCWAJ-JNVLNVLSSA-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: 402.49

Molecular Weight (Monoisotopic): 402.2155

AlogP: 1.78

#Rotatable Bonds: 6

Polar Surface Area: 107.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.58

CX Basic pKa: 7.09

CX LogP: 1.38

CX LogD: 1.20

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: 3.05

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