5-((2,3-dibromo-5-ethoxy-6-hydroxybenzyl)amino)-1H-benzo[d]imidazol-2(3H)-one

Names and Identifiers

Canonical SMILES: CCOc1cc(Br)c(Br)c(CNc2ccc3[nH]c(=O)[nH]c3c2)c1O

Standard InChI: InChI=1S/C16H15Br2N3O3/c1-2-24-13-6-10(17)14(18)9(15(13)22)7-19-8-3-4-11-12(5-8)21-16(23)20-11/h3-6,19,22H,2,7H2,1H3,(H2,20,21,23)

Standard InChI Key: RAFKFMVIJPWJAB-UHFFFAOYSA-N

Molfile:

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   19.9434   -2.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2173   -2.5879    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.6277   -1.7703    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.3392   -6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

Parent:

ALA3335248
---

Associated Targets(Human)

PTK6 Tchem Tyrosine-protein kinase BRK (2605 Activities)

Discover Target: PTK6

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: 457.12	Molecular Weight (Monoisotopic): 454.9480	AlogP: 4.10	#Rotatable Bonds: 5
Polar Surface Area: 90.14	Molecular Species: NEUTRAL	HBA: 4	HBD: 4
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 8.55	CX Basic pKa: 3.33	CX LogP: 3.78	CX LogD: 3.75
Aromatic Rings: 3	Heavy Atoms: 24	QED Weighted: 0.46	Np Likeness Score: -0.74

References

1. Shim HJ, Yang HR, Kim HIe, Kang SA, No KT, Jung YH, Lee ST.. (2014) Discovery of (E)-5-(benzylideneamino)-1H-benzo[d]imidazol-2(3H)-one derivatives as inhibitors for PTK6., 24 (19): [PMID:25205190] [10.1016/j.bmcl.2014.08.036]

Source

Source(1):

Scientific Literature