8,9-dimethoxy-5-methylphenanthridinium chloride

ID: ALA3248107

Chembl Id: CHEMBL3248107

Cas Number: 65367-82-0

PubChem CID: 21144709

Max Phase: Preclinical

Molecular Formula: C16H16ClNO2

Molecular Weight: 254.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c[n+](C)c3ccccc3c2cc1OC.[Cl-]

Standard InChI:  InChI=1S/C16H16NO2.ClH/c1-17-10-11-8-15(18-2)16(19-3)9-13(11)12-6-4-5-7-14(12)17;/h4-10H,1-3H3;1H/q+1;/p-1

Standard InChI Key:  ZDFOFPNRVLFHBX-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

Calculated Properties

Molecular Weight: 254.31

Molecular Weight (Monoisotopic): 254.1176

AlogP: 2.83

#Rotatable Bonds: 2

Polar Surface Area: 22.34

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -1.49

CX LogD: -1.49

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.52

Np Likeness Score: 0.62

References

1. Zee-Cheng RK, Yan SJ, Cheng CC..  (1978)  Antileukemic activity of ungeremine and related compounds. Preparation of analogues of ungeremine by a practical photochemical reaction.,  21  (2): [PMID:621715] [10.1021/jm00200a011]

2. Cheng P, Zhou J, Qing Z, Kang W, Liu S, Liu W, Xie H, Zeng J..  (2014)  Synthesis of 5-methyl phenanthridium derivatives: a new class of human DOPA decarboxylase inhibitors.,  24  (12): [PMID:24794108] [10.1016/j.bmcl.2014.04.047]

Source

Source(1):

• Scientific Literature