(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-((4-((2-((2S,3S,4S,6R)-3-hydroxy-2-methyl-6-((1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yloxy)tetrahydro-2H-pyran-4-ylamino)acetoxy)methyl)-2-(((2S,3S,4S,6R)-3-hydroxy-2-methyl-6-((1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yloxy)tetrahydro-2H-pyran-4-ylcarbamoyloxy)methyl)phenylcarbamoyloxy)methyl)-2-nitrophenoxy)tetrahydro-2H-pyran-2-carboxylic acid

ID: ALA4286474

PubChem CID: 145990236

Max Phase: Preclinical

Molecular Formula: C79H80N4O37

Molecular Weight: 1677.50

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NCC(=O)OCc2ccc(NC(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c([N+](=O)[O-])c3)c(COC(=O)N[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)c2)[C@H](O)[C@H](C)O1

Standard InChI: InChI=1S/C79H80N4O37/c1-29-60(89)39(17-50(115-29)117-45-21-78(106,47(86)24-84)19-36-54(45)68(97)58-56(64(36)93)62(91)34-7-5-9-43(110-3)52(34)66(58)95)80-23-49(88)112-26-31-11-13-38(81-76(104)113-27-32-12-14-42(41(16-32)83(108)109)119-75-72(101)70(99)71(100)73(120-75)74(102)103)33(15-31)28-114-77(105)82-40-18-51(116-30(2)61(40)90)118-46-22-79(107,48(87)25-85)20-37-55(46)69(98)59-57(65(37)94)63(92)35-8-6-10-44(111-4)53(35)67(59)96/h5-16,29-30,39-40,45-46,50-51,60-61,70-73,75,80,84-85,89-90,93-94,97-101,106-107H,17-28H2,1-4H3,(H,81,104)(H,82,105)(H,102,103)/t29-,30-,39-,40-,45-,46-,50-,51-,60+,61+,70-,71-,72+,73-,75+,78-,79-/m0/s1

Standard InChI Key: PRZDYPXPGZUDAT-BHYDVIGFSA-N

Molfile:

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M  CHG  2 108   1 109  -1
M  END

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

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: 1677.50	Molecular Weight (Monoisotopic): 1676.4501	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. Joubert N, Denevault-Sabourin C, Bryden F, Viaud-Massuard MC.. (2017) Towards antibody-drug conjugates and prodrug strategies with extracellular stimuli-responsive drug delivery in the tumor microenvironment for cancer therapy., 142 [PMID:28911823] [10.1016/j.ejmech.2017.08.049]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source