N-(6-(2-(2-(4-(3-carbamothioylphenyl)-1H-indol-7-yloxy)ethoxy)ethylamino)-6-oxohexyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide

ID: ALA4550414

PubChem CID: 132137437

Max Phase: Preclinical

Molecular Formula: C46H42N4O9S

Molecular Weight: 826.93

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: NC(=S)c1cccc(-c2ccc(OCCOCCNC(=O)CCCCCNC(=O)c3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)c3[nH]ccc23)c1

Standard InChI: InChI=1S/C46H42N4O9S/c47-43(60)28-6-4-5-27(23-28)32-11-15-38(42-33(32)16-18-49-42)57-22-21-56-20-19-48-41(53)7-2-1-3-17-50-44(54)29-8-12-35-34(24-29)45(55)59-46(35)36-13-9-30(51)25-39(36)58-40-26-31(52)10-14-37(40)46/h4-6,8-16,18,23-26,49,51-52H,1-3,7,17,19-22H2,(H2,47,60)(H,48,53)(H,50,54)

Standard InChI Key: OHRRTPGBVVMXQZ-UHFFFAOYSA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 826.93	Molecular Weight (Monoisotopic): 826.2672	AlogP: 6.95	#Rotatable Bonds: 16
Polar Surface Area: 194.46	Molecular Species: NEUTRAL	HBA: 10	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 13	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 4
CX Acidic pKa: 8.72	CX Basic pKa: ┄	CX LogP: 6.35	CX LogD: 6.33
Aromatic Rings: 6	Heavy Atoms: 60	QED Weighted: 0.03	Np Likeness Score: -0.29

N-(6-(2-(2-(4-(3-carbamothioylphenyl)-1H-indol-7-yloxy)ethoxy)ethylamino)-6-oxohexyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source