ID: ALA3353011

Max Phase: Preclinical

Molecular Formula: C13H17N5O

Molecular Weight: 259.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1C[C@@]2(CO)CC[C@@H]1C2

Standard InChI:  InChI=1S/C13H17N5O/c14-11-10-12(16-6-15-11)18(7-17-10)9-4-13(5-19)2-1-8(9)3-13/h6-9,19H,1-5H2,(H2,14,15,16)/t8-,9-,13-/m1/s1

Standard InChI Key:  JHMDCTCOXQJTFX-JRKPZEMJSA-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: 259.31

Molecular Weight (Monoisotopic): 259.1433

AlogP: 1.13

#Rotatable Bonds: 2

Polar Surface Area: 89.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.76

CX LogP: 0.25

CX LogD: 0.25

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: 0.67

References

1. Dejmek M, Šála M, Hřebabecký H, Dračínský M, Procházková E, Chalupská D, Klíma M, Plačková P, Hájek M, Andrei G, Naesens L, Leyssen P, Neyts J, Balzarini J, Boura E, Nencka R..  (2015)  Norbornane-based nucleoside and nucleotide analogues locked in North conformation.,  23  (1): [PMID:25435471] [10.1016/j.bmc.2014.11.011]

2. Misehe M, Klima M, Matoušová M, Chalupská D, Dejmek M, Šála M, Mertlíková-Kaiserová H, Boura E, Nencka R..  (2022)  Structure-based design and modular synthesis of novel PI4K class II inhibitors bearing a 4-aminoquinazoline scaffold.,  76  [PMID:36184029] [10.1016/j.bmcl.2022.129010]

Source

Source(1):

• Scientific Literature