ID: ALA2270080

Max Phase: Preclinical

Molecular Formula: C24H28ClNO4

Molecular Weight: 394.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[Cl-]

Standard InChI:  InChI=1S/C24H28NO4.ClH/c1-6-7-17-16-8-9-20(26-2)24(29-5)19(16)14-25-11-10-15-12-21(27-3)22(28-4)13-18(15)23(17)25;/h8-9,12-14H,6-7,10-11H2,1-5H3;1H/q+1;/p-1

Standard InChI Key:  CNWZEQJICFKSBG-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 394.49

Molecular Weight (Monoisotopic): 394.2013

AlogP: 4.34

#Rotatable Bonds: 6

Polar Surface Area: 40.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.18

CX LogD: 0.18

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: 1.03

References

1. Iwasa K, Moriyasu M, Nader B..  (2000)  Fungicidal and herbicidal activities of berberine related alkaloids.,  64  (9): [PMID:11055412] [10.1271/bbb.64.1998]

Source

Source(1):

• Scientific Literature