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Compounds
ALA3393650

(4-fluoro-2-hydroxyphenyl)(4,4',5,5'-tetrachloro-2'-(2-hydroxybenzoyl)-1'H-1,3'-bipyrrol-2-yl)methanone

ID: ALA3393650

Chembl Id: CHEMBL3393650

PubChem CID: 71761403

Max Phase: Preclinical

Molecular Formula: C22H11Cl4FN2O4

Molecular Weight: 528.15

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccc(F)cc2O)cc(Cl)c1Cl

Standard InChI: InChI=1S/C22H11Cl4FN2O4/c23-12-8-13(19(32)11-6-5-9(27)7-15(11)31)29(22(12)26)18-16(24)21(25)28-17(18)20(33)10-3-1-2-4-14(10)30/h1-8,28,30-31H

Standard InChI Key: GWQWGCMTUTYRDK-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3393650
[4,5-dichloro-1-[4,5-dichloro-2-(2-hydroxybenzoyl)-1H-pyrrol-3-yl]pyrrol-2-yl]-(4-fluoro-2-hydroxyphenyl)methanone

Associated Targets(Human)

MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 (104 Activities)

Discover Target: MCL1

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

BCL2L1 Tchem Bcl-xL/Bcl-2-like protein 11 (53 Activities)

Discover Target: BCL2L1

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

MDA-MB-468 (9477 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: 528.15	Molecular Weight (Monoisotopic): 525.9457	AlogP: 6.43	#Rotatable Bonds: 5
Polar Surface Area: 95.32	Molecular Species: ACID	HBA: 5	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 6	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 6.04	CX Basic pKa: ┄	CX LogP: 7.46	CX LogD: 5.70
Aromatic Rings: 4	Heavy Atoms: 33	QED Weighted: 0.26	Np Likeness Score: -0.39

References

1. Li R, Cheng C, Balasis ME, Liu Y, Garner TP, Daniel KG, Li J, Qin Y, Gavathiotis E, Sebti SM.. (2015) Design, synthesis and evaluation of marinopyrrole derivatives as selective inhibitors of Mcl-1 binding to pro-apoptotic Bim and dual Mcl-1/Bcl-xL inhibitors., 90 [PMID:25437618] [10.1016/j.ejmech.2014.11.035]

Source

Source(1):

Scientific Literature