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Compounds
ALA75025

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

ID: ALA75025

Chembl Id: CHEMBL75025

PubChem CID: 10319035

Max Phase: Preclinical

Molecular Formula: C23H20N2O5

Molecular Weight: 404.42

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)c3c1c2CCC3

Standard InChI: InChI=1S/C23H20N2O5/c1-2-23(29)15-8-17-20-13(9-25(17)21(27)14(15)10-30-22(23)28)11-4-3-5-12-18(26)7-6-16(24-20)19(11)12/h6-8,26,29H,2-5,9-10H2,1H3/t23-/m0/s1

Standard InChI Key: QZFSSEOJIACIRT-QHCPKHFHSA-N

Alternative Forms

Parent:

ALA75025
(10S)-10-ethyl-10,19-dihydroxy-8-oxa-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)

Explore this target

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

QG-56 (221 Activities)

Explore this target

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

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

Associated Targets(non-human)

P388 (20296 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: 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: 404.42	Molecular Weight (Monoisotopic): 404.1372	AlogP: 2.27	#Rotatable Bonds: 1
Polar Surface Area: 101.65	Molecular Species: NEUTRAL	HBA: 7	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.81	CX Basic pKa: 4.41	CX LogP: 1.92	CX LogD: 1.92
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.47	Np Likeness Score: 0.97

References

1. Sugimori M, Ejima A, Ohsuki S, Uoto K, Mitsui I, Kawato Y, Hirota Y, Sato K, Terasawa H.. (1998) Synthesis and antitumor activity of ring A- and F-modified hexacyclic camptothecin analogues., 41 (13): [PMID:9632364] [10.1021/jm970765q]
2. 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