ID: ALA4469909

Max Phase: Preclinical

Molecular Formula: C22H31NO5

Molecular Weight: 389.49

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1CCC2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCOc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C22H31NO5/c1-15-4-9-19-21(2,12-10-20(25)22(19,3)14-24)18(15)11-13-28-17-7-5-16(6-8-17)23(26)27/h5-8,18-20,24-25H,1,4,9-14H2,2-3H3/t18-,19?,20-,21+,22+/m1/s1

Standard InChI Key:  ZEKSDKMIWAFQQH-FAEIBLRNSA-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: 389.49

Molecular Weight (Monoisotopic): 389.2202

AlogP: 4.11

#Rotatable Bonds: 6

Polar Surface Area: 92.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: 1.36

References

1. Wang W, Wu Y, Chen X, Zhang P, Li H, Chen L..  (2019)  Synthesis of new ent-labdane diterpene derivatives from andrographolide and evaluation of their anti-inflammatory activities.,  162  [PMID:30419492] [10.1016/j.ejmech.2018.11.002]

Source

Source(1):

• Scientific Literature