ID: ALA219655

Max Phase: Preclinical

Molecular Formula: C12H12N2O

Molecular Weight: 200.24

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C12H12N2O/c1-9(2)11-8-12(15)14(13-11)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3

Standard InChI Key:  VYOVZICZGUSHSR-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: 200.24

Molecular Weight (Monoisotopic): 200.0950

AlogP: 2.36

#Rotatable Bonds: 2

Polar Surface Area: 32.67

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.72

Np Likeness Score: -0.72

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