ID: ALA556601

Max Phase: Preclinical

Molecular Formula: C27H34ClNO4

Molecular Weight: 436.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[Cl-]

Standard InChI:  InChI=1S/C27H34NO4.ClH/c1-6-7-8-9-10-20-19-11-12-23(29-2)27(32-5)22(19)17-28-14-13-18-15-24(30-3)25(31-4)16-21(18)26(20)28;/h11-12,15-17H,6-10,13-14H2,1-5H3;1H/q+1;/p-1

Standard InChI Key:  JQRJCZSSOHJIKP-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: 436.57

Molecular Weight (Monoisotopic): 436.2482

AlogP: 5.51

#Rotatable Bonds: 9

Polar Surface Area: 40.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.51

CX LogD: 1.51

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: 1.07

References

1. Iwasa K, Moriyasu M, Yamori T, Turuo T, Lee DU, Wiegrebe W..  (2001)  In vitro cytotoxicity of the protoberberine-type alkaloids.,  64  (7): [PMID:11473418] [10.1021/np000554f]

2. 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