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Compounds
ALA104909

Tetrahydro-furan-2-carboxylic acid [2-(4-ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yloxy)-ethyl]-amide

ID: ALA104909

Chembl Id: CHEMBL104909

PubChem CID: 44334546

Max Phase: Preclinical

Molecular Formula: C27H27N3O7

Molecular Weight: 505.53

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCNC(=O)C4CCCO4)ccc3nc2-1

Standard InChI: InChI=1S/C27H27N3O7/c1-2-27(34)19-12-21-23-16(13-30(21)25(32)18(19)14-37-26(27)33)10-15-11-17(5-6-20(15)29-23)35-9-7-28-24(31)22-4-3-8-36-22/h5-6,10-12,22,34H,2-4,7-9,13-14H2,1H3,(H,28,31)

Standard InChI Key: ZBXOLGFWYUCMCB-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA104909
N-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethyl]oxolane-2-carboxamide

Associated Targets(Human)

KB (17409 Activities)

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

HCT-116 (91556 Activities)

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

MCF7 (126967 Activities)

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

Associated Targets(non-human)

L1210 (27553 Activities)

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

L1210/Adr (18 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: 505.53	Molecular Weight (Monoisotopic): 505.1849	AlogP: 1.75	#Rotatable Bonds: 6
Polar Surface Area: 128.98	Molecular Species: NEUTRAL	HBA: 9	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 10	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.71	CX Basic pKa: 3.15	CX LogP: 0.53	CX LogD: 0.53
Aromatic Rings: 3	Heavy Atoms: 37	QED Weighted: 0.30	Np Likeness Score: 0.35

References

1. Zhao R, Oreski B, Lown J. (1995) Synthesis and antitumor activity of camptothecin derivatives bearing five-membered heterocycle containing 10-substituents, 5 (24): [10.1016/0960-894X(95)00538-5]

Source

Source(1):

Scientific Literature