(S)-(2,7-dimethoxy-9-((pyrrolidin-3-ylmethyl)thio)acridin-4-yl)methanol

ID: ALA5286716

Chembl Id: CHEMBL5286716

Max Phase: Preclinical

Molecular Formula: C21H24N2O3S

Molecular Weight: 384.50

Names and Identifiers

Canonical SMILES:  COc1ccc2nc3c(CO)cc(OC)cc3c(SC[C@H]3CCNC3)c2c1

Standard InChI:  InChI=1S/C21H24N2O3S/c1-25-15-3-4-19-17(8-15)21(27-12-13-5-6-22-10-13)18-9-16(26-2)7-14(11-24)20(18)23-19/h3-4,7-9,13,22,24H,5-6,10-12H2,1-2H3/t13-/m0/s1

Standard InChI Key:  PBGPFWACZLCJFH-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA5286716

   ---

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: 384.50

Molecular Weight (Monoisotopic): 384.1508

AlogP: 3.60

#Rotatable Bonds: 6

Polar Surface Area: 63.61

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.09

CX LogP: 2.65

CX LogD: -0.47

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -0.19

References

1. Lindberg MF, Deau E, Arfwedson J, George N, George P, Alfonso P, Corrionero A, Meijer L..  (2023)  Comparative Efficacy and Selectivity of Pharmacological Inhibitors of DYRK and CLK Protein Kinases.,  66  (6): [PMID:36876904] [10.1021/acs.jmedchem.2c02068]

Source

Source(1):

• Scientific Literature