5-methyl phenanthridium chloride

ID: ALA3288322

Chembl Id: CHEMBL3288322

Cas Number: 65201-98-1

PubChem CID: 149257

Max Phase: Preclinical

Molecular Formula: C14H12ClN

Molecular Weight: 194.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[n+]1cc2ccccc2c2ccccc21.[Cl-]

Standard InChI:  InChI=1S/C14H12N.ClH/c1-15-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)15;/h2-10H,1H3;1H/q+1;/p-1

Standard InChI Key:  CDIPADBUKXVJFU-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: 194.26

Molecular Weight (Monoisotopic): 194.0964

AlogP: 2.82

#Rotatable Bonds: ┄

Polar Surface Area: 3.88

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -1.18

CX LogD: -1.18

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.38

Np Likeness Score: 0.40

References

1. 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]

2. Liu F, Venter H, Bi F, Semple SJ, Liu J, Jin C, Ma S..  (2017)  Synthesis and antibacterial activity of 5-methylphenanthridium derivatives as FtsZ inhibitors.,  27  (15): [PMID:28633894] [10.1016/j.bmcl.2017.06.005]

Source

Source(1):

• Scientific Literature