ID: ALA387593

Max Phase: Preclinical

Molecular Formula: C16H13N3O2

Molecular Weight: 279.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccccc1)C1=NN(c2ccccc2)C(=O)C1

Standard InChI:  InChI=1S/C16H13N3O2/c20-15-11-14(16(21)17-12-7-3-1-4-8-12)18-19(15)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,21)

Standard InChI Key:  VIINFUPRNUCDJA-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: 279.30

Molecular Weight (Monoisotopic): 279.1008

AlogP: 2.42

#Rotatable Bonds: 3

Polar Surface Area: 61.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.56

CX Basic pKa:

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.94

Np Likeness Score: -1.34

References

1. Kimata A, Nakagawa H, Ohyama R, Fukuuchi T, Ohta S, Doh-ura K, Suzuki T, Miyata N..  (2007)  New series of antiprion compounds: pyrazolone derivatives have the potent activity of inhibiting protease-resistant prion protein accumulation.,  50  (21): [PMID:17850126] [10.1021/jm070688r]

Source

Source(1):

• Scientific Literature