ID: ALA5285484

Max Phase: Preclinical

Molecular Formula: C21H27N3O5

Molecular Weight: 401.46

Representations

Canonical SMILES:  CC(C)CC(=O)NC[C@H]1CC[C@H](NC(=O)c2nc3ccccc3cc2O)[C@H](O)O1

Standard InChI:  InChI=1S/C21H27N3O5/c1-12(2)9-18(26)22-11-14-7-8-16(21(28)29-14)24-20(27)19-17(25)10-13-5-3-4-6-15(13)23-19/h3-6,10,12,14,16,21,25,28H,7-9,11H2,1-2H3,(H,22,26)(H,24,27)/t14-,16+,21-/m1/s1

Standard InChI Key:  DFAGWXVWJYTEEG-IVZHQMGZSA-N

Molecule Features

Natural Product: Yes

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: 401.46

Molecular Weight (Monoisotopic): 401.1951

AlogP: 1.70

#Rotatable Bonds: 6

Polar Surface Area: 120.78

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.03

CX Basic pKa: 1.82

CX LogP: 2.51

CX LogD: 2.42

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -0.14

References

1. Bai R, Yao C, Zhong Z, Ge J, Bai Z, Ye X, Xie T, Xie Y..  (2021)  Discovery of natural anti-inflammatory alkaloids: Potential leads for the drug discovery for the treatment of inflammation.,  213  [PMID:33454546] [10.1016/j.ejmech.2021.113165]

Source

Source(1):

• Scientific Literature