ID: ALA2270074

Max Phase: Preclinical

Molecular Formula: C20H22ClNO5

Molecular Weight: 355.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1OC)CN1CCc3cc4c(cc3[C@@H]1[C@H]2O)OCO4.Cl

Standard InChI:  InChI=1S/C20H21NO5.ClH/c1-23-15-4-3-12-14(20(15)24-2)9-21-6-5-11-7-16-17(26-10-25-16)8-13(11)18(21)19(12)22;/h3-4,7-8,18-19,22H,5-6,9-10H2,1-2H3;1H/t18-,19+;/m1./s1

Standard InChI Key:  WDKSECRHPULLOD-VOMIJIAVSA-N

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: 355.39

Molecular Weight (Monoisotopic): 355.1420

AlogP: 2.58

#Rotatable Bonds: 2

Polar Surface Area: 60.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.67

CX Basic pKa: 4.81

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.89

Np Likeness Score: 1.23

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