ID: ALA2270079

Max Phase: Preclinical

Molecular Formula: C23H26ClNO4

Molecular Weight: 380.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[Cl-]

Standard InChI:  InChI=1S/C23H26NO4.ClH/c1-6-15-16-7-8-19(25-2)23(28-5)18(16)13-24-10-9-14-11-20(26-3)21(27-4)12-17(14)22(15)24;/h7-8,11-13H,6,9-10H2,1-5H3;1H/q+1;/p-1

Standard InChI Key:  RQXVRBVBRSSXQT-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: 380.46

Molecular Weight (Monoisotopic): 380.1856

AlogP: 3.95

#Rotatable Bonds: 5

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: -0.26

CX LogD: -0.26

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: 0.94

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