2-(2-((5-(1H-indol-2-yl)-1H-pyrrol-2-yl)methylene)-3-methoxy-2H-pyrrol-5-yl)-1H-indole

Names and Identifiers

Canonical SMILES: COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\c1ccc(-c2cc3ccccc3[nH]2)[nH]1

Standard InChI: InChI=1S/C26H20N4O/c1-31-26-15-24(23-13-17-7-3-5-9-20(17)29-23)30-25(26)14-18-10-11-21(27-18)22-12-16-6-2-4-8-19(16)28-22/h2-15,27-29H,1H3/b25-14-

Standard InChI Key: GPFILPCGIWGAGV-QFEZKATASA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA2172439
(2Z)-2-[(5Z)-5-[[5-(1H-indol-2-yl)-1H-pyrrol-2-yl]methylidene]-4-methoxypyrrol-2-ylidene]indole

Associated Targets(Human)

PTPN6 Tchem Protein-tyrosine phosphatase 1C (687 Activities)

Discover Target: PTPN6

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: 404.47	Molecular Weight (Monoisotopic): 404.1637	AlogP: 6.02	#Rotatable Bonds: 4
Polar Surface Area: 68.96	Molecular Species: NEUTRAL	HBA: 2	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 5	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.87	CX Basic pKa: 4.56	CX LogP: 4.02	CX LogD: 4.02
Aromatic Rings: 5	Heavy Atoms: 31	QED Weighted: 0.34	Np Likeness Score: 0.11

References

1. Su JC, Chen KF, Chen WL, Liu CY, Huang JW, Tai WT, Chen PJ, Kim I, Shiau CW.. (2012) Synthesis and biological activity of obatoclax derivatives as novel and potent SHP-1 agonists., 56 [PMID:22982119] [10.1016/j.ejmech.2012.08.024]

Source

Source(1):

Scientific Literature