4-((6-chloro-2-methoxyacridin-9-yl)amino)-2,6-bis((dimethylamino)methyl)phenol

ID: ALA5220528

Chembl Id: CHEMBL5220528

PubChem CID: 168298877

Max Phase: Preclinical

Molecular Formula: C26H29ClN4O2

Molecular Weight: 465.00

Names and Identifiers

Canonical SMILES:  COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN(C)C)c(O)c(CN(C)C)c3)c2c1

Standard InChI:  InChI=1S/C26H29ClN4O2/c1-30(2)14-16-10-19(11-17(26(16)32)15-31(3)4)28-25-21-8-6-18(27)12-24(21)29-23-9-7-20(33-5)13-22(23)25/h6-13,32H,14-15H2,1-5H3,(H,28,29)

Standard InChI Key:  ZPJVLOIREZCTQU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220528

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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: 465.00

Molecular Weight (Monoisotopic): 464.1979

AlogP: 5.62

#Rotatable Bonds: 7

Polar Surface Area: 60.86

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.12

CX Basic pKa: 9.74

CX LogP: 3.78

CX LogD: 1.43

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -0.72

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]

Source

Source(1):

• Scientific Literature