ID: ALA1077031

Max Phase: Preclinical

Molecular Formula: C59H54N14O16

Molecular Weight: 1215.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCC(NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)c(OC)c2)ccc1OC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O

Standard InChI:  InChI=1S/C59H54N14O16/c1-86-44-23-30(5-19-42(44)88-46(76)21-17-40(56(82)83)68-52(78)32-7-11-34(12-8-32)62-26-36-28-64-50-48(66-36)54(80)72-58(60)70-50)3-15-38(74)25-39(75)16-4-31-6-20-43(45(24-31)87-2)89-47(77)22-18-41(57(84)85)69-53(79)33-9-13-35(14-10-33)63-27-37-29-65-51-49(67-37)55(81)73-59(61)71-51/h3-16,19-20,23-24,28-29,40-41,62-63H,17-18,21-22,25-27H2,1-2H3,(H,68,78)(H,69,79)(H,82,83)(H,84,85)(H3,60,64,70,72,80)(H3,61,65,71,73,81)/b15-3+,16-4+

Standard InChI Key:  JYPDOVZEIIOMTF-FDOALMFVSA-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: 1215.16

Molecular Weight (Monoisotopic): 1214.3842

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Singh RK, Rai D, Yadav D, Bhargava A, Balzarini J, De Clercq E..  (2010)  Synthesis, antibacterial and antiviral properties of curcumin bioconjugates bearing dipeptide, fatty acids and folic acid.,  45  (3): [PMID:20034711] [10.1016/j.ejmech.2009.12.002]

Source

Source(1):

• Scientific Literature