4-((6-chloro-2-methoxyacridin-9-yl)amino)-2,6-bis(pyrrolidin-1-ylmethyl)phenol

ID: ALA5219687

Chembl Id: CHEMBL5219687

PubChem CID: 168298697

Max Phase: Preclinical

Molecular Formula: C30H33ClN4O2

Molecular Weight: 517.07

Names and Identifiers

Canonical SMILES:  COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2c1

Standard InChI:  InChI=1S/C30H33ClN4O2/c1-37-24-7-9-27-26(17-24)29(25-8-6-22(31)16-28(25)33-27)32-23-14-20(18-34-10-2-3-11-34)30(36)21(15-23)19-35-12-4-5-13-35/h6-9,14-17,36H,2-5,10-13,18-19H2,1H3,(H,32,33)

Standard InChI Key:  OEGCALAZCOBAGH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219687

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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: 517.07

Molecular Weight (Monoisotopic): 516.2292

AlogP: 6.69

#Rotatable Bonds: 7

Polar Surface Area: 60.86

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.15

CX Basic pKa: 10.12

CX LogP: 4.46

CX LogD: 1.81

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.21

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