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Compounds
ALA283005

7-2-Thiophen-2-yl-acetamide-3-{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-ylcarbamoyloxymethyl}-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid

ID: ALA283005

Chembl Id: CHEMBL283005

PubChem CID: 44278688

Max Phase: Preclinical

Molecular Formula: C42H41N3O17S2

Molecular Weight: 923.93

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)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)C(O)C(C)O1

Standard InChI: InChI=1S/C42H41N3O17S2/c1-16-33(49)21(43-41(57)60-14-17-15-64-39-31(38(54)45(39)32(17)40(55)56)44-25(48)9-18-5-4-8-63-18)10-26(61-16)62-23-12-42(58,24(47)13-46)11-20-28(23)37(53)30-29(35(20)51)34(50)19-6-3-7-22(59-2)27(19)36(30)52/h3-8,16,21,23,26,31,33,39,46,49,51,53,58H,9-15H2,1-2H3,(H,43,57)(H,44,48)(H,55,56)/t16?,21?,23-,26?,31+,33?,39+,42-/m0/s1

Standard InChI Key: SCTKDLPCGYQKQB-VXPSJVQNSA-N

Alternative Forms

Parent:

ALA283005
(6R,7R)-3-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic a

Associated Targets(Human)

H2981 cell line (49 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: 923.93	Molecular Weight (Monoisotopic): 923.1877	AlogP: 0.81	#Rotatable Bonds: 12
Polar Surface Area: 305.09	Molecular Species: ACID	HBA: 18	HBD: 8
#RO5 Violations: 3	HBA (Lipinski): 20	HBD (Lipinski): 8	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.36	CX Basic pKa: ┄	CX LogP: 2.04	CX LogD: -1.47
Aromatic Rings: 3	Heavy Atoms: 64	QED Weighted: 0.07	Np Likeness Score: 0.78

References

1. Vrudhula VM, Svensson HP, Senter PD.. (1995) Cephalosporin derivatives of doxorubicin as prodrugs for activation by monoclonal antibody-beta-lactamase conjugates., 38 (8): [PMID:7731023] [10.1021/jm00008a016]

Source

Source(1):

Scientific Literature