ID: ALA5173885

Max Phase: Preclinical

Molecular Formula: C22H22N2O6

Molecular Weight: 410.43

Representations

Canonical SMILES:  CN1CCN(CC(=O)OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)CC1

Standard InChI:  InChI=1S/C22H22N2O6/c1-23-5-7-24(8-6-23)11-18(27)30-12-13-9-15-20(17(26)10-13)22(29)19-14(21(15)28)3-2-4-16(19)25/h2-4,9-10,25-26H,5-8,11-12H2,1H3

Standard InChI Key:  OAPGKZKRIKMMPB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 410.43

Molecular Weight (Monoisotopic): 410.1478

AlogP: 1.16

#Rotatable Bonds: 4

Polar Surface Area: 107.38

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.90

CX Basic pKa: 7.24

CX LogP: 2.44

CX LogD: 2.59

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: 0.11

References

1. Shang H, Guo J, Wang P, Li L, Tian Y, Li X, Zou Z..  (2022)  Design, synthesis and anti-inflammatory evaluation of aloe-emodin derivatives as potential modulators of Akt, NF-κB and JNK signaling pathways.,  238  [PMID:35689856] [10.1016/j.ejmech.2022.114511]

Source

Source(1):

• Scientific Literature