6-chloro-2-methoxyacridin-9-ol

ID: ALA5219722

Chembl Id: CHEMBL5219722

Cas Number: 13161-87-0

PubChem CID: 410449

Max Phase: Preclinical

Molecular Formula: C14H10ClNO2

Molecular Weight: 259.69

Names and Identifiers

Canonical SMILES:  COc1ccc2nc3cc(Cl)ccc3c(O)c2c1

Standard InChI:  InChI=1S/C14H10ClNO2/c1-18-9-3-5-12-11(7-9)14(17)10-4-2-8(15)6-13(10)16-12/h2-7H,1H3,(H,16,17)

Standard InChI Key:  UVZLOKFSBAJOMV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219722

   6-chloro-2-methoxy-10H-acridin-9-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 259.69

Molecular Weight (Monoisotopic): 259.0400

AlogP: 3.76

#Rotatable Bonds: 1

Polar Surface Area: 42.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.60

CX Basic pKa: 6.61

CX LogP: 3.54

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: -0.56

References

1. Rank L, Puhl AC, Havener TM, Anderson E, Foil DH, Zorn KM, Monakhova N, Riabova O, Hickey AJ, Makarov V, Ekins S..  (2022)  Multiple approaches to repurposing drugs for neuroblastoma.,  73  [PMID:36208544] [10.1016/j.bmc.2022.117043]

2. Bosc N, Felix E, Gardner JMF, Mills J, Timmerman M, Asveld D, Rensen K, Mukherjee P, Das R, Chenu E, Besson D, Burrows JN, Duffy J, Laleu B, Guantai EM, Leach AR..  (2023)  MAIP: An Open-Source Tool to Enrich High-Throughput Screening Output and Identify Novel, Druglike Molecules with Antimalarial Activity.,  14  (12): [PMID:38116432] [10.1021/acsmedchemlett.3c00369]

Source

Source(2):

• Scientific Literature
• MMV Malaria HGL