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Compounds
ALA597791

N'-(2-(Dimethylamino)ethyl)-2-(4-(4-(N'-2-(dimethylamino)-ethyl)carbamimidoyl)phenoxy)phenyl)-1H-indole-6-carboximidamide

ID: ALA597791

Chembl Id: CHEMBL597791

PubChem CID: 45141819

Max Phase: Preclinical

Molecular Formula: C30H37N7O

Molecular Weight: 511.67

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(C)CC/N=C(\N)c1ccc(Oc2ccc(-c3cc4ccc(/C(N)=N/CCN(C)C)cc4[nH]3)cc2)cc1

Standard InChI: InChI=1S/C30H37N7O/c1-36(2)17-15-33-29(31)22-9-13-26(14-10-22)38-25-11-7-21(8-12-25)27-19-23-5-6-24(20-28(23)35-27)30(32)34-16-18-37(3)4/h5-14,19-20,35H,15-18H2,1-4H3,(H2,31,33)(H2,32,34)

Standard InChI Key: VONBUAGYAZLFEO-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA597791
N'-[2-(dimethylamino)ethyl]-2-[4-[4-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]phenoxy]phenyl]-1H-indole-6-carboximidamide

Associated Targets(Human)

MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)

Discover Target: MMP1

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

MMP9 Tchem Matrix metalloproteinase 9 (6779 Activities)

Discover Target: MMP9

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

Associated Targets(non-human)

botA Botulinum neurotoxin type A (1303 Activities)

Discover Target: botA

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

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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

botB Botulinum neurotoxin type B (12 Activities)

Discover Target: botB

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: 511.67	Molecular Weight (Monoisotopic): 511.3060	AlogP: 4.16	#Rotatable Bonds: 11
Polar Surface Area: 108.26	Molecular Species: BASE	HBA: 5	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 8	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 10.32	CX LogP: 3.47	CX LogD: -1.40
Aromatic Rings: 4	Heavy Atoms: 38	QED Weighted: 0.21	Np Likeness Score: -0.62

References

1. Li B, Pai R, Cardinale SC, Butler MM, Peet NP, Moir DT, Bavari S, Bowlin TL.. (2010) Synthesis and biological evaluation of botulinum neurotoxin a protease inhibitors., 53 (5): [PMID:20155918] [10.1021/jm901852f]

Source

Source(1):

Scientific Literature