ID: ALA4435724

Max Phase: Preclinical

Molecular Formula: C20H27NO4

Molecular Weight: 345.44

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C20H27NO4/c1-13-4-7-16-19(2,10-8-17(23)20(16,3)21-12-22)15(13)6-5-14-9-11-25-18(14)24/h5-6,9,12,15-17,23H,1,4,7-8,10-11H2,2-3H3,(H,21,22)/b6-5+/t15-,16+,17-,19+,20+/m1/s1

Standard InChI Key:  VWEPTAOEXREBNO-CRBRZBHVSA-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: 345.44

Molecular Weight (Monoisotopic): 345.1940

AlogP: 2.27

#Rotatable Bonds: 4

Polar Surface Area: 75.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.51

CX Basic pKa:

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.47

Np Likeness Score: 3.33

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