ID: ALA219768

Max Phase: Preclinical

Molecular Formula: C11H12N2O2

Molecular Weight: 204.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N2N=C(C)CC2=O)cc1

Standard InChI:  InChI=1S/C11H12N2O2/c1-8-7-11(14)13(12-8)9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3

Standard InChI Key:  FBFCBNWVKOBJLV-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: 204.23

Molecular Weight (Monoisotopic): 204.0899

AlogP: 1.81

#Rotatable Bonds: 2

Polar Surface Area: 41.90

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.37

CX LogD: 1.37

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.74

Np Likeness Score: -0.94

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]

2. Chegaev K, Cena C, Giorgis M, Rolando B, Tosco P, Bertinaria M, Fruttero R, Carrupt PA, Gasco A..  (2009)  Edaravone derivatives containing NO-donor functions.,  52  (2): [PMID:19113954] [10.1021/jm8007008]

Source

Source(1):

• Scientific Literature