[10B]-13,17-Bis[(N,N-dicarboxymethyl)carbamoylethyl]-8-{[4-(dihydroxyboranyl)phenyl]prop-2-enylcarbonyl}aminopropyloxyiminoethylidene-3-ethenyl-7-hydroxyl-2,7,12,18-tetramethylporphyrin tetrasodium salt

ID: ALA3120958

Chembl Id: CHEMBL3120958

PubChem CID: 136264456

Max Phase: Preclinical

Molecular Formula: C54H55BN8Na4O15

Molecular Weight: 1070.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)(O)/C5=C\C=N\OCCCNC(=O)/C=C/c1ccc([10B](O)O)cc1)c(C)c4CCC(=O)N(CC(=O)[O-])CC(=O)[O-])C(CCC(=O)N(CC(=O)[O-])CC(=O)[O-])=C3C.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C54H59BN8O15.4Na/c1-6-35-30(2)39-22-40-31(3)36(13-16-48(65)62(26-50(67)68)27-51(69)70)42(58-40)24-43-37(14-17-49(66)63(28-52(71)72)29-53(73)74)32(4)41(59-43)23-45-38(54(5,75)46(61-45)25-44(35)60-39)18-20-57-78-21-7-19-56-47(64)15-10-33-8-11-34(12-9-33)55(76)77;;;;/h6,8-12,15,18,20,22-25,59-60,75-77H,1,7,13-14,16-17,19,21,26-29H2,2-5H3,(H,56,64)(H,67,68)(H,69,70)(H,71,72)(H,73,74);;;;/q;4*+1/p-4/b15-10+,38-18-,39-22-,40-22-,41-23-,42-24-,43-24-,44-25-,45-23-,46-25-,57-20+;;;;/i55-1;;;;

Standard InChI Key:  IFVDPQIAFSPJPH-LSKVZRDOSA-J

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1070.92

Molecular Weight (Monoisotopic): 1070.4193

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References

1. Asano R, Nagami A, Fukumoto Y, Miura K, Yazama F, Ito H, Sakata I, Tai A..  (2014)  Synthesis and biological evaluation of new boron-containing chlorin derivatives as agents for both photodynamic therapy and boron neutron capture therapy of cancer.,  24  (5): [PMID:24508130] [10.1016/j.bmcl.2014.01.054]

Source

Source(1):

• Scientific Literature