methyl 2-azido-3-[2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]propanoate

Names and Identifiers

Canonical SMILES: COC(=O)C(Cc1c(B2OC(C)(C)C(C)(C)O2)[nH]c2c(B3OC(C)(C)C(C)(C)O3)cccc12)N=[N+]=[N-]

Standard InChI: InChI=1S/C24H34B2N4O6/c1-21(2)22(3,4)34-25(33-21)16-12-10-11-14-15(13-17(29-30-27)20(31)32-9)19(28-18(14)16)26-35-23(5,6)24(7,8)36-26/h10-12,17,28H,13H2,1-9H3

Standard InChI Key: VHDLDIVRJSVAIP-UHFFFAOYSA-N

Molfile:

 
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M  CHG  2  26   1  27  -1
M  END

Alternative Forms

Parent:

ALA4525458
---

Associated Targets(Human)

U-87 MG (3946 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LN-229 (376 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

NIH3T3 (5395 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 496.18	Molecular Weight (Monoisotopic): 496.2664	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. Chio CM, Huang YC, Chou YC, Hsu FC, Lai YB, Yu CS.. (2020) Boron Accumulation in Brain Tumor Cells through Boc-Protected Tryptophan as a Carrier for Boron Neutron Capture Therapy., 11 (4): [PMID:32292568] [10.1021/acsmedchemlett.0c00064]

Source

Source(1):

Scientific Literature