5,5-difluoro-1,9-dimethyl-10-(4-(3-(1-methylpyridinium-3-yl)propoxy)phenyl)-3,7-bis(4-(3-(1-methylpyridinium-3-yl)propoxy)styryl)-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide iodide

ID: ALA4476036

PubChem CID: 155538060

Max Phase: Preclinical

Molecular Formula: C60H63BF2I3N5O3

Molecular Weight: 951.00

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC1=CC(/C=C/c2ccc(OCCCc3ccc[n+](C)c3)cc2)=[N+]2C1=C(c1ccc(OCCCc3ccc[n+](C)c3)cc1)c1c(C)cc(/C=C/c3ccc(OCCCc4ccc[n+](C)c4)cc3)n1[B-]2(F)F.[I-].[I-].[I-]

Standard InChI: InChI=1S/C60H63BF2N5O3.3HI/c1-45-40-53(26-18-47-20-28-55(29-21-47)69-37-9-15-49-12-6-34-64(3)42-49)67-59(45)58(52-24-32-57(33-25-52)71-39-11-17-51-14-8-36-66(5)44-51)60-46(2)41-54(68(60)61(67,62)63)27-19-48-22-30-56(31-23-48)70-38-10-16-50-13-7-35-65(4)43-50;;;/h6-8,12-14,18-36,40-44H,9-11,15-17,37-39H2,1-5H3;3*1H/q+3;;;/p-3/b26-18+,27-19+;;;

Standard InChI Key: NUTWALYWKOUQDG-MBYIOEMKSA-K

Molfile:

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M  CHG  8   1  -1   2  -1   3  -1   5  -1  20   1  53   1  56   1  70   1
M  END

Associated Targets(Human)

TOP1 Tclin DNA topoisomerase I (7553 Activities)

Discover Target: TOP1

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

HCT-116 (91556 Activities)

Explore this target

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

TOP2A Tclin DNA topoisomerase II (1334 Activities)

Discover Target: TOP2A

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

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: 951.00	Molecular Weight (Monoisotopic): 950.4976	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. Barut B, Yalçın CÖ, Sari S, Çoban Ö, Keleş T, Biyiklioglu Z, Abudayyak M, Demirbaş Ü, Özel A.. (2019) Novel water soluble BODIPY compounds: Synthesis, photochemical, DNA interaction, topoisomerases inhibition and photodynamic activity properties., 183 [PMID:31525661] [10.1016/j.ejmech.2019.111685]

5,5-difluoro-1,9-dimethyl-10-(4-(3-(1-methylpyridinium-3-yl)propoxy)phenyl)-3,7-bis(4-(3-(1-methylpyridinium-3-yl)propoxy)styryl)-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide iodide

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source