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Compounds
ALA101344

(RS)9-ethyl-4,9-dihydroxy-1,2,9,10,13,15-hexahydro-12H-pyrano[4,3,2-de]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-10,13-dione

ID: ALA101344

Chembl Id: CHEMBL101344

PubChem CID: 10001374

Max Phase: Preclinical

Molecular Formula: C22H18N2O6

Molecular Weight: 406.39

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)c3c1c2CCO3

Standard InChI: InChI=1S/C22H18N2O6/c1-2-22(28)13-7-15-18-11(8-24(15)20(26)12(13)9-30-21(22)27)10-5-6-29-19-16(25)4-3-14(23-18)17(10)19/h3-4,7,25,28H,2,5-6,8-9H2,1H3

Standard InChI Key: NFPLDQLZDQXPDC-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA101344
10-Ethyl-10,19-dihydroxy-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione

Associated Targets(Human)

HOC-21 cell line (38 Activities)

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

QG-56 (221 Activities)

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

Associated Targets(non-human)

P388 (20296 Activities)

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

Mus musculus (284745 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: 406.39	Molecular Weight (Monoisotopic): 406.1165	AlogP: 1.72	#Rotatable Bonds: 1
Polar Surface Area: 110.88	Molecular Species: NEUTRAL	HBA: 8	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.43	CX Basic pKa: 4.42	CX LogP: 0.80	CX LogD: 0.79
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.46	Np Likeness Score: 1.11

References

1. Sugimori M, Ejima A, Ohsuki S, Uoto K, Mitsui I, Matsumoto K, Kawato Y, Yasuoka M, Sato K, Tagawa H.. (1994) Antitumor agents. 7. Synthesis and antitumor activity of novel hexacyclic camptothecin analogues., 37 (19): [PMID:7932525] [10.1021/jm00045a007]

Source

Source(1):

Scientific Literature