(R)-4'-Fluoro-4-(4-(4-(methyl(prop-2-ynyl)amino)-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)phenylsulfonylcarbamoyl)biphenyl-2-sulfonyl fluoride

ID: ALA4474764

PubChem CID: 155537237

Max Phase: Preclinical

Molecular Formula: C34H30F5N3O7S4

Molecular Weight: 815.89

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C#CCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(F)cc3)c(S(=O)(=O)F)c2)cc1S(=O)(=O)C(F)(F)F

Standard InChI: InChI=1S/C34H30F5N3O7S4/c1-3-18-42(2)19-17-26(22-50-27-7-5-4-6-8-27)40-30-16-14-28(21-32(30)51(44,45)34(36,37)38)53(48,49)41-33(43)24-11-15-29(31(20-24)52(39,46)47)23-9-12-25(35)13-10-23/h1,4-16,20-21,26,40H,17-19,22H2,2H3,(H,41,43)/t26-/m1/s1

Standard InChI Key: QJNDOGVVRBJVRJ-AREMUKBSSA-N

Molfile:

 
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M  END

Associated Targets(Human)

BCL2L1 Tchem Apoptosis regulator Bcl-X (2604 Activities)

Discover Target: BCL2L1

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

BCL2 Tclin Apoptosis regulator Bcl-2 (3787 Activities)

Discover Target: BCL2

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

BCL2L2 Tchem Apoptosis regulator Bcl-W (121 Activities)

Discover Target: BCL2L2

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

MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)

Discover Target: MCL1

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

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: 815.89	Molecular Weight (Monoisotopic): 815.0887	AlogP: 6.09	#Rotatable Bonds: 15
Polar Surface Area: 146.79	Molecular Species: ACID	HBA: 10	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 10	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.29	CX Basic pKa: 7.11	CX LogP: 5.53	CX LogD: 5.79
Aromatic Rings: 4	Heavy Atoms: 53	QED Weighted: 0.06	Np Likeness Score: -1.12

(R)-4'-Fluoro-4-(4-(4-(methyl(prop-2-ynyl)amino)-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)phenylsulfonylcarbamoyl)biphenyl-2-sulfonyl fluoride

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source