1,7-Bis-[(4,4-di-O-bis-(gamma,gamma)-folyl)3-methoxy phenyl]-1,6-heptadiene-3,5-dione

ID: ALA1077031

PubChem CID: 46866272

Max Phase: Preclinical

Molecular Formula: C59H54N14O16

Molecular Weight: 1215.16

Molecule Type: Small molecule

Names and Identifiers

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

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1077031

   2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[(1E,6E)-7-[4-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxo-pentanoyl]oxy-3-methoxy-phenyl]-3,5-dioxo-hepta-1,6-dienyl]-2-methoxy-phenoxy]-5-oxo-pe

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

Calculated 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