ID: ALA444980

Max Phase: Preclinical

Molecular Formula: C31H34N2O12

Molecular Weight: 626.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)[C@@H](N)CCC(=O)O)c(OC)c2)ccc1OC(=O)[C@@H](N)CCC(=O)O

Standard InChI:  InChI=1S/C31H34N2O12/c1-42-26-15-18(5-11-24(26)44-30(40)22(32)9-13-28(36)37)3-7-20(34)17-21(35)8-4-19-6-12-25(27(16-19)43-2)45-31(41)23(33)10-14-29(38)39/h3-8,11-12,15-16,22-23H,9-10,13-14,17,32-33H2,1-2H3,(H,36,37)(H,38,39)/b7-3+,8-4+/t22-,23-/m0/s1

Standard InChI Key:  KIWSNQUBEPTHQS-LHVYAWJFSA-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: 626.62

Molecular Weight (Monoisotopic): 626.2112

AlogP: 2.15

#Rotatable Bonds: 18

Polar Surface Area: 231.84

Molecular Species: ACID

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.28

CX Basic pKa: 7.54

CX LogP: -1.98

CX LogD: -2.68

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.08

Np Likeness Score: 0.51

References

1. Dubey SK, Sharma AK, Narain U, Misra K, Pati U..  (2008)  Design, synthesis and characterization of some bioactive conjugates of curcumin with glycine, glutamic acid, valine and demethylenated piperic acid and study of their antimicrobial and antiproliferative properties.,  43  (9): [PMID:18201805] [10.1016/j.ejmech.2007.11.027]

Source

Source(1):

• Scientific Literature