ID: ALA4762279

Max Phase: Preclinical

Molecular Formula: C17H17N5

Molecular Weight: 291.36

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1cc(NCc2ccc(-c3ccccc3)cc2)nc(N)n1

Standard InChI:  InChI=1S/C17H17N5/c18-15-10-16(22-17(19)21-15)20-11-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10H,11H2,(H5,18,19,20,21,22)

Standard InChI Key:  ULHAPVMXAOPDEA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 291.36

Molecular Weight (Monoisotopic): 291.1484

AlogP: 2.92

#Rotatable Bonds: 4

Polar Surface Area: 89.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.18

CX LogP: 3.10

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -0.88

References

1. Linciano P,Cullia G,Borsari C,Santucci M,Ferrari S,Witt G,Gul S,Kuzikov M,Ellinger B,Santarém N,Cordeiro da Silva A,Conti P,Bolognesi ML,Roberti M,Prati F,Bartoccini F,Retini M,Piersanti G,Cavalli A,Goldoni L,Bertozzi SM,Bertozzi F,Brambilla E,Rizzo V,Piomelli D,Pinto A,Bandiera T,Costi MP.  (2020)  Identification of a 2,4-diaminopyrimidine scaffold targeting Trypanosoma brucei pteridine reductase 1 from the LIBRA compound library screening campaign.,  189  [PMID:31982652] [10.1016/j.ejmech.2020.112047]

Source

Source(1):

• Scientific Literature