ID: ALA4559740

Max Phase: Preclinical

Molecular Formula: C27H30N2O7

Molecular Weight: 494.54

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1CC[C@H]2[C@@](C)(CCC(=O)N[C@@]2(C)COC(=O)c2ccccc2[N+](=O)[O-])[C@@H]1/C=C/C1=CCOC1=O

Standard InChI:  InChI=1S/C27H30N2O7/c1-17-8-11-22-26(2,20(17)10-9-18-13-15-35-24(18)31)14-12-23(30)28-27(22,3)16-36-25(32)19-6-4-5-7-21(19)29(33)34/h4-7,9-10,13,20,22H,1,8,11-12,14-16H2,2-3H3,(H,28,30)/b10-9+/t20-,22+,26+,27+/m1/s1

Standard InChI Key:  PSRZOVZJXWISDO-ATGHPYMTSA-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: 494.54

Molecular Weight (Monoisotopic): 494.2053

AlogP: 4.05

#Rotatable Bonds: 6

Polar Surface Area: 124.84

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.38

CX Basic pKa:

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: 1.48

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