ID: ALA3787465

Max Phase: Preclinical

Molecular Formula: C17H16ClNO3

Molecular Weight: 317.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)NCc2ccc(Cl)cc2)ccc1O

Standard InChI:  InChI=1S/C17H16ClNO3/c1-22-16-10-12(4-8-15(16)20)5-9-17(21)19-11-13-2-6-14(18)7-3-13/h2-10,20H,11H2,1H3,(H,19,21)/b9-5+

Standard InChI Key:  HWXACOHZPUVSQR-WEVVVXLNSA-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: 317.77

Molecular Weight (Monoisotopic): 317.0819

AlogP: 3.38

#Rotatable Bonds: 5

Polar Surface Area: 58.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.89

CX Basic pKa:

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: -0.34

References

1. Chen G, Zhang Y, Liu X, Fang Q, Wang Z, Fu L, Liu Z, Wang Y, Zhao Y, Li X, Liang G..  (2016)  Discovery of a New Inhibitor of Myeloid Differentiation 2 from Cinnamamide Derivatives with Anti-Inflammatory Activity in Sepsis and Acute Lung Injury.,  59  (6): [PMID:26937738] [10.1021/acs.jmedchem.5b01574]

Source

Source(1):

• Scientific Literature