ID: ALA3787558

Max Phase: Preclinical

Molecular Formula: C24H28N2O6

Molecular Weight: 440.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)NCCNC(=O)/C=C/c2ccc(OC)cc2OC)c(OC)c1

Standard InChI:  InChI=1S/C24H28N2O6/c1-29-19-9-5-17(21(15-19)31-3)7-11-23(27)25-13-14-26-24(28)12-8-18-6-10-20(30-2)16-22(18)32-4/h5-12,15-16H,13-14H2,1-4H3,(H,25,27)(H,26,28)/b11-7+,12-8+

Standard InChI Key:  ZBZQIIDMOBLTPZ-MKICQXMISA-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: 440.50

Molecular Weight (Monoisotopic): 440.1947

AlogP: 2.68

#Rotatable Bonds: 11

Polar Surface Area: 95.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -0.19

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