ID: ALA2270073

Max Phase: Preclinical

Molecular Formula: C21H24ClNO4

Molecular Weight: 353.42

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H23NO4.ClH/c1-12-14-4-5-17(23-2)21(24-3)16(14)10-22-7-6-13-8-18-19(26-11-25-18)9-15(13)20(12)22;/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3;1H/t12-,20+;/m1./s1

Standard InChI Key:  VLQOKEUMHGUXQF-QRZZJFFBSA-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: 353.42

Molecular Weight (Monoisotopic): 353.1627

AlogP: 3.65

#Rotatable Bonds: 2

Polar Surface Area: 40.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.60

CX LogP: 3.45

CX LogD: 3.44

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.82

Np Likeness Score: 1.22

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