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Compounds
ALA441058

4-amino-9-ethyl-9-hydroxy-(9S)-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: ALA441058

Chembl Id: CHEMBL441058

PubChem CID: 44314228

Max Phase: Preclinical

Molecular Formula: C22H19N3O5

Molecular Weight: 405.41

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(N)c3c1c2CCO3

Standard InChI: InChI=1S/C22H19N3O5/c1-2-22(28)13-7-16-18-11(8-25(16)20(26)12(13)9-30-21(22)27)10-5-6-29-19-14(23)3-4-15(24-18)17(10)19/h3-4,7,28H,2,5-6,8-9,23H2,1H3/t22-/m0/s1

Standard InChI Key: WDIISTCWBKBIBM-QFIPXVFZSA-N

Alternative Forms

Parent:

ALA441058
(10S)-19-amino-10-ethyl-10-hydroxy-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)

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: 405.41	Molecular Weight (Monoisotopic): 405.1325	AlogP: 1.60	#Rotatable Bonds: 1
Polar Surface Area: 116.67	Molecular Species: NEUTRAL	HBA: 8	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.70	CX Basic pKa: 4.67	CX LogP: 0.27	CX LogD: 0.27
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.36	Np Likeness Score: 0.94

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]

Source

Source(1):

Scientific Literature