ID: ALA445826

Max Phase: Preclinical

Molecular Formula: C10H8N2O3

Molecular Weight: 204.19

Molecule Type: Small molecule

Representations

Synonyms (2): 2-(Hydroxy(3-Nitrophenyl)Methyl)Acrylonitrile | 2-[Hydroxy(3-Nitrophenyl)Methyl]Acrylonitrile
Synonyms from Alternative Forms(2):

Canonical SMILES:  C=C(C#N)C(O)c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C10H8N2O3/c1-7(6-11)10(13)8-3-2-4-9(5-8)12(14)15/h2-5,10,13H,1H2

Standard InChI Key:  QWFADYMZFDPSSG-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: 204.19

Molecular Weight (Monoisotopic): 204.0535

AlogP: 1.71

#Rotatable Bonds: 3

Polar Surface Area: 87.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.98

CX Basic pKa:

CX LogP: 1.60

CX LogD: 1.60

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.46

Np Likeness Score: -0.82

References

1. Barbosa TP, Junior CG, Silva FP, Lopes HM, Figueiredo LR, Sousa SC, Batista GN, da Silva TG, Silva TM, de Oliveira MR, Vasconcellos ML..  (2009)  Improved synthesis of seven aromatic Baylis-Hillman adducts (BHA): evaluation against Artemia salina Leach. and Leishmania chagasi.,  44  (4): [PMID:18448204] [10.1016/j.ejmech.2008.03.016]

2. Lima-Junior CG, Vasconcellos ML..  (2012)  Morita-Baylis-Hillman adducts: biological activities and potentialities to the discovery of new cheaper drugs.,  20  (13): [PMID:22632793] [10.1016/j.bmc.2012.04.061]

Source

Source(1):

• Scientific Literature