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Compounds
ALA3648001

(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-ethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxy-propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide; 2,2,2-trifluoroacetic acid::US8476306, 10

ID: ALA3648001

Chembl Id: CHEMBL3648001

PubChem CID: 59558200

Max Phase: Preclinical

Molecular Formula: C44H72N8O15S

Molecular Weight: 985.17

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N=C(N)c1ccc(CNC(=O)[C@H](CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCN)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1

Standard InChI: InChI=1S/C44H72N8O15S/c45-13-16-60-18-20-62-22-24-64-26-28-66-29-27-65-25-23-63-21-19-61-17-15-49-41(55)33-67-32-40(54)48-14-5-4-8-38(43(56)50-30-35-9-11-37(12-10-35)42(46)47)51-44(57)39(31-53)52-68(58,59)34-36-6-2-1-3-7-36/h1-3,6-7,9-12,38-39,52-53H,4-5,8,13-34,45H2,(H3,46,47)(H,48,54)(H,49,55)(H,50,56)(H,51,57)/t38-,39+/m0/s1

Standard InChI Key: WWDFPEZFNGBGEX-ZESVVUHVSA-N

Alternative Forms

Parent:

ALA3648001
(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-ethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxy-propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide; 2,2,2-trifluoroacet

Associated Targets(non-human)

Plaur Urokinase plasminogen activator surface receptor (30 Activities)

Discover Target: Plaur

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

Plg Plasminogen (125 Activities)

Discover Target: Plg

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

F2 Thrombin (98 Activities)

Discover Target: F2

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

Prss1 Anionic trypsin-1 (30 Activities)

Discover Target: Prss1

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: 985.17	Molecular Weight (Monoisotopic): 984.4838	AlogP: -1.95	#Rotatable Bonds: 43
Polar Surface Area: 332.53	Molecular Species: BASE	HBA: 17	HBD: 9
#RO5 Violations: 3	HBA (Lipinski): 23	HBD (Lipinski): 11	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 8.39	CX Basic pKa: 11.36	CX LogP: -4.02	CX LogD: -6.93
Aromatic Rings: 2	Heavy Atoms: 68	QED Weighted: 0.02	Np Likeness Score: -0.51

References

1. (2013) Urokinase inhibitors, production and use thereof,

Source

Source(1):

BindingDB Database