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Compounds
ALA193700

(6aR,12aR)-2,3-Dimethoxy-6,12a-dimethyl-6a,12a-dihydro-6H-8,10-dioxa-6-aza-benzo[a]cyclopenta[h]fluorene-5,12-dione

ID: ALA193700

Chembl Id: CHEMBL193700

PubChem CID: 44402657

Max Phase: Preclinical

Molecular Formula: C21H19NO6

Molecular Weight: 381.38

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc2c(cc1OC)[C@@]1(C)C(=O)c3cc4c(cc3[C@H]1N(C)C2=O)OCO4

Standard InChI: InChI=1S/C21H19NO6/c1-21-13-8-15(26-4)14(25-3)7-12(13)20(24)22(2)18(21)10-5-16-17(28-9-27-16)6-11(10)19(21)23/h5-8,18H,9H2,1-4H3/t18-,21-/m1/s1

Standard InChI Key: YDHMVJMARJXLAH-WIYYLYMNSA-N

Alternative Forms

Parent:

ALA193700
(+-)-12(R),6,12,13-Tetrahydro-2,3-dimethoxy-6,12-dim ethyl-8,9-methylenedioxy-5,11-dioxo-11H-indeno[1,2-c]isoquin oline.

Associated Targets(Human)

Cell line (371 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

HOP-62 (47048 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: 381.38	Molecular Weight (Monoisotopic): 381.1212	AlogP: 2.71	#Rotatable Bonds: 2
Polar Surface Area: 74.30	Molecular Species: NEUTRAL	HBA: 6	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 2.12	CX LogD: 2.12
Aromatic Rings: 2	Heavy Atoms: 28	QED Weighted: 0.80	Np Likeness Score: 0.81

References

1. Xiao X, Miao ZH, Antony S, Pommier Y, Cushman M.. (2005) Dihydroindenoisoquinolines function as prodrugs of indenoisoquinolines., 15 (11): [PMID:15911256] [10.1016/j.bmcl.2005.03.101]

Source

Source(1):

Scientific Literature