ID: ALA2270075

Max Phase: Preclinical

Molecular Formula: C22H26ClNO4

Molecular Weight: 368.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1OC)C[N@@+]1(C)CCc3cc4c(cc3[C@@H]1[C@@H]2C)OCO4.[Cl-]

Standard InChI:  InChI=1S/C22H26NO4.ClH/c1-13-15-5-6-18(24-3)22(25-4)17(15)11-23(2)8-7-14-9-19-20(27-12-26-19)10-16(14)21(13)23;/h5-6,9-10,13,21H,7-8,11-12H2,1-4H3;1H/q+1;/p-1/t13-,21+,23-;/m1./s1

Standard InChI Key:  JUBGBBBEFGDRGT-QUPQENNZSA-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: 368.45

Molecular Weight (Monoisotopic): 368.1856

AlogP: 3.79

#Rotatable Bonds: 2

Polar Surface Area: 36.92

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: -0.71

CX LogD: -0.71

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: 1.43

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