ID: ALA5180685

Max Phase: Preclinical

Molecular Formula: C23H25N7O4

Molecular Weight: 463.50

Representations

Canonical SMILES:  COc1cc(Oc2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C23H25N7O4/c1-31-17-8-16(9-18(32-2)20(17)33-3)34-15-6-4-13(5-7-15)10-26-11-14-12-27-22-19(28-14)21(24)29-23(25)30-22/h4-9,12,26H,10-11H2,1-3H3,(H4,24,25,27,29,30)

Standard InChI Key:  CIIGLUKLZVOCMA-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: 463.50

Molecular Weight (Monoisotopic): 463.1968

AlogP: 2.69

#Rotatable Bonds: 9

Polar Surface Area: 152.55

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.44

CX LogP: 1.71

CX LogD: 1.39

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -0.44

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