ID: ALA1088758

Max Phase: Preclinical

Molecular Formula: C24H28N2O6

Molecular Weight: 440.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)NCCCCNC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O

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

Standard InChI Key:  CHEMZHJQHCVLFI-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: 2.85

#Rotatable Bonds: 11

Polar Surface Area: 117.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.59

CX Basic pKa:

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.32

Np Likeness Score: 0.15

References

1. Reinke AA, Seh HY, Gestwicki JE..  (2009)  A chemical screening approach reveals that indole fluorescence is quenched by pre-fibrillar but not fibrillar amyloid-beta.,  19  (17): [PMID:19640715] [10.1016/j.bmcl.2009.07.082]

2. Karunai Raj M, Balachandran C, Duraipandiyan V, Agastian P, Ignacimuthu S, Vijayakumar A.  (2013)  Isolation of terrestribisamide from Peltophorum pterocarpum (DC.) Baker ex. K. Heyne and its antimicrobial, antioxidant, and cytotoxic activities,  22  (8): [10.1007/s00044-012-0393-3]

3. Ha JH, Park SN..  (2018)  Dimeric cinnamoylamide analogues for regulation of tyrosinase activity in melanoma cells: A role of diamide-link chain length.,  26  (23-24): [PMID:30446440] [10.1016/j.bmc.2018.10.036]

Source

Source(1):

• Scientific Literature