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Compounds
ALA348458

2-Bromo-N-{3-hydroxy-2-methyl-6-[3,5,12-trihydroxy-3-(2-hydroxy-acetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-naphthacen-1-yloxy]-tetrahydro-pyran-4-yl}-acetamide

ID: ALA348458

Chembl Id: CHEMBL348458

PubChem CID: 44368364

Max Phase: Preclinical

Molecular Formula: C29H30BrNO12

Molecular Weight: 664.46

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)CBr)C(O)C(C)O1

Standard InChI: InChI=1S/C29H30BrNO12/c1-11-24(35)14(31-18(34)9-30)6-19(42-11)43-16-8-29(40,17(33)10-32)7-13-21(16)28(39)23-22(26(13)37)25(36)12-4-3-5-15(41-2)20(12)27(23)38/h3-5,11,14,16,19,24,32,35,37,39-40H,6-10H2,1-2H3,(H,31,34)/t11?,14?,16-,19?,24?,29+/m0/s1

Standard InChI Key: IGYWYPUXPOWDBI-YWBQRTQUSA-N

Alternative Forms

Parent:

ALA348458
2-bromo-N-[3-hydroxy-2-methyl-6-[[(1S,3R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide

Associated Targets(Human)

MES-SA (905 Activities)

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

KBM-3 cell line (3 Activities)

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

KBM-3/DOX cell line (3 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

P388 (20296 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: 664.46	Molecular Weight (Monoisotopic): 663.0951	AlogP: 0.55	#Rotatable Bonds: 7
Polar Surface Area: 209.15	Molecular Species: NEUTRAL	HBA: 12	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 13	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 8.02	CX Basic pKa: ┄	CX LogP: 2.05	CX LogD: 1.95
Aromatic Rings: 2	Heavy Atoms: 43	QED Weighted: 0.15	Np Likeness Score: 1.49

References

1. Farquhar D, Newman RA, Zuckerman JE, Andersson BS.. (1991) Doxorubicin analogues incorporating chemically reactive substituents., 34 (2): [PMID:1995877] [10.1021/jm00106a013]

Source

Source(1):

Scientific Literature