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Compounds
ALA583045

1-(Chloromethyl)-5-hydroxy-3-[(5,6,7-trimethoxyindol-2-yl)carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-f]quinoline

ID: ALA583045

Chembl Id: CHEMBL583045

PubChem CID: 9869218

Max Phase: Preclinical

Molecular Formula: C24H22ClN3O5

Molecular Weight: 467.91

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(O)c3ncccc43)[nH]c2c(OC)c1OC

Standard InChI: InChI=1S/C24H22ClN3O5/c1-31-18-8-12-7-15(27-20(12)23(33-3)22(18)32-2)24(30)28-11-13(10-25)19-14-5-4-6-26-21(14)17(29)9-16(19)28/h4-9,13,27,29H,10-11H2,1-3H3

Standard InChI Key: YMYUEELGWHCYLY-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA583045
1-(Chloromethyl)-5-hydroxy-3-[(5,6,7-trimethoxyindol-2-yl)carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-f]quinoline

Associated Targets(Human)

SK-OV-3 (52876 Activities)

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

A549 (127892 Activities)

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

Associated Targets(non-human)

CHO-AA8 (574 Activities)

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

UV4 (255 Activities)

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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: Small molecule	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: 467.91	Molecular Weight (Monoisotopic): 467.1248	AlogP: 4.43	#Rotatable Bonds: 5
Polar Surface Area: 96.91	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 8.47	CX Basic pKa: 4.46	CX LogP: 2.69	CX LogD: 2.65
Aromatic Rings: 4	Heavy Atoms: 33	QED Weighted: 0.42	Np Likeness Score: -0.17

References

1. Milbank JB, Stevenson RJ, Ware DC, Chang JY, Tercel M, Ahn GO, Wilson WR, Denny WA.. (2009) Synthesis and evaluation of stable bidentate transition metal complexes of 1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxyindol-2-ylcarbonyl)-2,3-dihydro-1H-pyrrolo[3,2-f]quinoline (seco-6-azaCBI-TMI) as hypoxia selective cytotoxins., 52 (21): [PMID:19821576] [10.1021/jm9008746]

Source

Source(1):

Scientific Literature