ID: ALA546890

Max Phase: Preclinical

Molecular Formula: C16H17N5O

Molecular Weight: 295.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CNc2ccc3nc(N)nc(N)c3c2)cc1

Standard InChI:  InChI=1S/C16H17N5O/c1-22-12-5-2-10(3-6-12)9-19-11-4-7-14-13(8-11)15(17)21-16(18)20-14/h2-8,19H,9H2,1H3,(H4,17,18,20,21)

Standard InChI Key:  RQSBJSIIKPEFOX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 295.35

Molecular Weight (Monoisotopic): 295.1433

AlogP: 2.41

#Rotatable Bonds: 4

Polar Surface Area: 99.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.41

CX LogP: 2.08

CX LogD: 1.78

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -1.10

References

1. Mendoza-Martínez C, Galindo-Sevilla N, Correa-Basurto J, Ugalde-Saldivar VM, Rodríguez-Delgado RG, Hernández-Pineda J, Padierna-Mota C, Flores-Alamo M, Hernández-Luis F..  (2015)  Antileishmanial activity of quinazoline derivatives: synthesis, docking screens, molecular dynamic simulations and electrochemical studies.,  92  [PMID:25576738] [10.1016/j.ejmech.2014.12.051]

2. Mendoza-Martínez C, Correa-Basurto J, Nieto-Meneses R, Márquez-Navarro A, Aguilar-Suárez R, Montero-Cortes MD, Nogueda-Torres B, Suárez-Contreras E, Galindo-Sevilla N, Rojas-Rojas Á, Rodriguez-Lezama A, Hernández-Luis F..  (2015)  Design, synthesis and biological evaluation of quinazoline derivatives as anti-trypanosomatid and anti-plasmodial agents.,  96  [PMID:25899334] [10.1016/j.ejmech.2015.04.028]

Source

Source(1):

• Scientific Literature