ID: ALA2270081

Max Phase: Preclinical

Molecular Formula: C25H30ClNO4

Molecular Weight: 408.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[Cl-]

Standard InChI:  InChI=1S/C25H30NO4.ClH/c1-6-7-8-18-17-9-10-21(27-2)25(30-5)20(17)15-26-12-11-16-13-22(28-3)23(29-4)14-19(16)24(18)26;/h9-10,13-15H,6-8,11-12H2,1-5H3;1H/q+1;/p-1

Standard InChI Key:  SIMCDTUXLGJADR-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: 408.52

Molecular Weight (Monoisotopic): 408.2169

AlogP: 4.73

#Rotatable Bonds: 7

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: 0.63

CX LogD: 0.63

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: 1.02

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