(S)-3-(4-((2-bromobenzyl)oxy)phenyl)-N-((4-chloro-3-nitrophenyl)sulfonyl)-2-(2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1Hindol-3-yl)acetamido)propanamide

ID: ALA4515351

PubChem CID: 155539696

Max Phase: Preclinical

Molecular Formula: C41H33BrCl2N4O9S

Molecular Weight: 908.61

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccccc3Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1

Standard InChI: InChI=1S/C41H33BrCl2N4O9S/c1-24-32(33-20-30(56-2)15-18-37(33)47(24)41(51)26-9-11-28(43)12-10-26)22-39(49)45-36(40(50)46-58(54,55)31-16-17-35(44)38(21-31)48(52)53)19-25-7-13-29(14-8-25)57-23-27-5-3-4-6-34(27)42/h3-18,20-21,36H,19,22-23H2,1-2H3,(H,45,49)(H,46,50)/t36-/m0/s1

Standard InChI Key: FEEFUMFXBBXMRF-BHVANESWSA-N

Molfile:

 
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M  END

Associated Targets(Human)

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

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

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

PC-3 (62116 Activities)

Explore this target

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

Jurkat (10389 Activities)

Explore this target

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

K562 (73714 Activities)

Explore this target

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: 908.61	Molecular Weight (Monoisotopic): 906.0529	AlogP: 7.98	#Rotatable Bonds: 14
Polar Surface Area: 175.94	Molecular Species: ACID	HBA: 10	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 13	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.01	CX Basic pKa: ┄	CX LogP: 8.32	CX LogD: 7.38
Aromatic Rings: 6	Heavy Atoms: 58	QED Weighted: 0.08	Np Likeness Score: -1.19

(S)-3-(4-((2-bromobenzyl)oxy)phenyl)-N-((4-chloro-3-nitrophenyl)sulfonyl)-2-(2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1Hindol-3-yl)acetamido)propanamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source