ID: ALA5221024

Max Phase: Preclinical

Molecular Formula: C17H14N4O2

Molecular Weight: 306.33

Representations

Canonical SMILES:  N#Cc1c(N2CCOCC2)ncc2c(=O)c3ccccc3[nH]c12

Standard InChI:  InChI=1S/C17H14N4O2/c18-9-12-15-13(10-19-17(12)21-5-7-23-8-6-21)16(22)11-3-1-2-4-14(11)20-15/h1-4,10H,5-8H2,(H,20,22)

Standard InChI Key:  OHIJVRUINPQKTO-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: 306.33

Molecular Weight (Monoisotopic): 306.1117

AlogP: 1.78

#Rotatable Bonds: 1

Polar Surface Area: 82.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 14.00

CX Basic pKa: 4.51

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: -1.10

References

1. Rank L, Puhl AC, Havener TM, Anderson E, Foil DH, Zorn KM, Monakhova N, Riabova O, Hickey AJ, Makarov V, Ekins S..  (2022)  Multiple approaches to repurposing drugs for neuroblastoma.,  73  [PMID:36208544] [10.1016/j.bmc.2022.117043]

Source

Source(1):

• Scientific Literature