ID: ALA4439269

Max Phase: Preclinical

Molecular Formula: C25H34N2O5

Molecular Weight: 442.56

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)[C@H]3CCCN3)[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O

Standard InChI:  InChI=1S/C25H34N2O5/c1-16-6-9-20-24(2,18(16)8-7-17-11-14-31-22(17)29)12-10-21(25(20,3)27-15-28)32-23(30)19-5-4-13-26-19/h7-8,11,15,18-21,26H,1,4-6,9-10,12-14H2,2-3H3,(H,27,28)/b8-7+/t18-,19-,20+,21-,24+,25+/m1/s1

Standard InChI Key:  JRSRPSSJVUWOGW-MBZRBCCNSA-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: 442.56

Molecular Weight (Monoisotopic): 442.2468

AlogP: 2.58

#Rotatable Bonds: 6

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: 7.45

CX LogP: 2.43

CX LogD: 2.10

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: 2.69

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