US8524716, 3

ID: ALA3651547

PubChem CID: 44129187

Max Phase: Preclinical

Molecular Formula: C41H48N6O7S

Molecular Weight: 768.94

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)NCC/C=C\CCNC5=O)cc2)CC1

Standard InChI: InChI=1S/C41H48N6O7S/c1-55(52,53)45-23-21-44(22-24-45)36-18-14-33(47(50)51)25-32(36)28-54-34-15-11-30(12-16-34)40-39(29-9-5-4-6-10-29)35-17-13-31-26-37(35)46(40)27-38(48)42-19-7-2-3-8-20-43-41(31)49/h2-3,11-18,25-26,29H,4-10,19-24,27-28H2,1H3,(H,42,48)(H,43,49)/b3-2-

Standard InChI Key: JFTKGZRCDQJJDR-IHWYPQMZSA-N

Molfile:

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M  CHG  2  53   1  54  -1
M  END

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

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

Calculated Properties

Molecular Weight: 768.94	Molecular Weight (Monoisotopic): 768.3305	AlogP: 6.12	#Rotatable Bonds: 8
Polar Surface Area: 156.12	Molecular Species: NEUTRAL	HBA: 9	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 13	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 5.06	CX LogD: 5.06
Aromatic Rings: 4	Heavy Atoms: 55	QED Weighted: 0.12	Np Likeness Score: -0.77

US8524716, 3

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source