ID: ALA4101355

Max Phase: Preclinical

Molecular Formula: C17H14N4O

Molecular Weight: 290.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  C(=C/c1ccco1)\NNc1nc2ccccc2n2cccc12

Standard InChI:  InChI=1S/C17H14N4O/c1-2-7-15-14(6-1)19-17(16-8-3-11-21(15)16)20-18-10-9-13-5-4-12-22-13/h1-12,18H,(H,19,20)/b10-9+

Standard InChI Key:  FDURLRPPRKGRNN-MDZDMXLPSA-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: 290.33

Molecular Weight (Monoisotopic): 290.1168

AlogP: 3.67

#Rotatable Bonds: 4

Polar Surface Area: 54.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.89

CX LogP: 3.17

CX LogD: 3.16

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -1.38

References

1. Zaccagnini L, Brogi S, Brindisi M, Gemma S, Chemi G, Legname G, Campiani G, Butini S..  (2017)  Identification of novel fluorescent probes preventing PrPSc replication in prion diseases.,  127  [PMID:27842893] [10.1016/j.ejmech.2016.10.064]

Source

Source(1):

• Scientific Literature