ID: ALA5193762

Max Phase: Preclinical

Molecular Formula: C28H27N7O2

Molecular Weight: 493.57

Representations

Canonical SMILES:  COc1ccc(Oc2ccc(CN(Cc3ccccc3)Cc3cnc4nc(N)nc(N)c4n3)cc2)cc1

Standard InChI:  InChI=1S/C28H27N7O2/c1-36-22-11-13-24(14-12-22)37-23-9-7-20(8-10-23)17-35(16-19-5-3-2-4-6-19)18-21-15-31-27-25(32-21)26(29)33-28(30)34-27/h2-15H,16-18H2,1H3,(H4,29,30,31,33,34)

Standard InChI Key:  OBAQLSSSQKPYLE-UHFFFAOYSA-N

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

Properties

Molecular Weight: 493.57

Molecular Weight (Monoisotopic): 493.2226

AlogP: 4.59

#Rotatable Bonds: 9

Polar Surface Area: 125.30

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.09

CX LogP: 4.13

CX LogD: 3.96

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -0.65

References

1. Pöhner I, Quotadamo A, Panecka-Hofman J, Luciani R, Santucci M, Linciano P, Landi G, Di Pisa F, Dello Iacono L, Pozzi C, Mangani S, Gul S, Witt G, Ellinger B, Kuzikov M, Santarem N, Cordeiro-da-Silva A, Costi MP, Venturelli A, Wade RC..  (2022)  Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.,  65  (13.0): [PMID:35675511] [10.1021/acs.jmedchem.2c00232]

Source

Source(1):

• Scientific Literature