ID: ALA2270076

Max Phase: Preclinical

Molecular Formula: C21H24ClNO5

Molecular Weight: 370.43

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H24NO5.ClH/c1-22-7-6-12-8-17-18(27-11-26-17)9-14(12)19(22)20(23)13-4-5-16(24-2)21(25-3)15(13)10-22;/h4-5,8-9,19-20,23H,6-7,10-11H2,1-3H3;1H/q+1;/p-1/t19-,20+,22+;/m1./s1

Standard InChI Key:  UDKONGVVEPRSGD-YBSNCERTSA-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: 370.43

Molecular Weight (Monoisotopic): 370.1649

AlogP: 2.72

#Rotatable Bonds: 2

Polar Surface Area: 57.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.28

CX Basic pKa:

CX LogP: -1.99

CX LogD: -1.99

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.82

Np Likeness Score: 1.55

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