(2S)-2-[[(1S)-1-carboxy-5-[6-[2-[5-[1-[5-[6-[[(2R)-3-hydroxy-2-[[(2R)-3-hydroxy-2-[[(2R)-3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoylamino]pentyl]-3,3-dimethyl-indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-indolin-1-yl]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid

ID: ALA5270990

Chembl Id: CHEMBL5270990

Max Phase: Preclinical

Molecular Formula: C65H95N10O16S+

Molecular Weight: 1304.60

Names and Identifiers

Canonical SMILES:  CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCNC(=O)CCCCCNC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)CS)c2ccccc21

Standard InChI:  InChI=1S/C65H94N10O16S/c1-64(2)43-23-13-15-26-50(43)74(37-21-7-12-31-55(80)67-35-20-17-25-45(61(87)88)72-63(91)73-46(62(89)90)32-33-57(82)83)52(64)28-9-5-10-29-53-65(3,4)44-24-14-16-27-51(44)75(53)38-22-8-19-34-66-54(79)30-11-6-18-36-68-58(84)47(39-76)70-60(86)49(41-78)71-59(85)48(40-77)69-56(81)42-92/h5,9-10,13-16,23-24,26-29,45-49,76-78H,6-8,11-12,17-22,25,30-42H2,1-4H3,(H11-,66,67,68,69,70,71,72,73,79,80,81,82,83,84,85,86,87,88,89,90,91,92)/p+1/t45-,46-,47+,48+,49+/m0/s1

Standard InChI Key:  NOVIPGAKWXDEFW-XJXVQSSDSA-O

Alternative Forms

1. Parent:

   

   ALA5270990

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1304.60

Molecular Weight (Monoisotopic): 1303.6643

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References

1. Petrov SA, Zyk NY, Machulkin AE, Beloglazkina EK, Majouga AG..  (2021)  PSMA-targeted low-molecular double conjugates for diagnostics and therapy.,  225  [PMID:34464875] [10.1016/j.ejmech.2021.113752]

Source

Source(1):

• Scientific Literature