NA

ID: ALA4439523

PubChem CID: 155514020

Max Phase: Preclinical

Molecular Formula: C72H107N19O18S2

Molecular Weight: 1590.90

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI: InChI=1S/C72H107N19O18S2/c1-3-40(2)58-68(106)87-52-39-111-110-38-51(86-60(98)44(19-11-29-77-72(75)76)79-56(94)36-78-59(97)48(35-57(95)96)83-66(104)53-20-12-30-89(53)70(108)49(84-65(52)103)34-41-15-5-4-6-16-41)64(102)82-47(33-42-23-25-43(93)26-24-42)62(100)80-45(17-7-9-27-73)61(99)85-50(37-92)63(101)81-46(18-8-10-28-74)69(107)91-32-14-22-55(91)71(109)90-31-13-21-54(90)67(105)88-58/h4-6,15-16,23-26,40,44-55,58,92-93H,3,7-14,17-22,27-39,73-74H2,1-2H3,(H,78,97)(H,79,94)(H,80,100)(H,81,101)(H,82,102)(H,83,104)(H,84,103)(H,85,99)(H,86,98)(H,87,106)(H,88,105)(H,95,96)(H4,75,76,77)/t40-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-/m0/s1

Standard InChI Key: NMQUIMIHINHOMQ-FROOAQRNSA-N

Molfile:

 
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M  END

Associated Targets(Human)

PLG Tclin Plasminogen (2339 Activities)

Discover Target: PLG

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

CTSG Tchem Cathepsin G (2304 Activities)

Discover Target: CTSG

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

F9 Tchem Coagulation factor IX (922 Activities)

Discover Target: F9

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

F10 Tclin Coagulation factor X (9693 Activities)

Discover Target: F10

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

F12 Tchem Coagulation factor XII (1450 Activities)

Discover Target: F12

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

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

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

PLAT Tclin Tissue-type plasminogen activator (1057 Activities)

Discover Target: PLAT

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

PLAU Tchem Urokinase-type plasminogen activator (2016 Activities)

Discover Target: PLAU

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

F11 Tchem Coagulation factor XI (1733 Activities)

Discover Target: F11

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

KLKB1 Tclin Plasma kallikrein (2047 Activities)

Discover Target: KLKB1

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

ST14 Tchem Matriptase (677 Activities)

Discover Target: ST14

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

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1590.90	Molecular Weight (Monoisotopic): 1589.7483	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Swedberg JE, Wu G, Mahatmanto T, Durek T, Caradoc-Davies TT, Whisstock JC, Law RHP, Craik DJ.. (2019) Highly Potent and Selective Plasmin Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold Attenuate Fibrinolysis in Plasma., 62 (2): [PMID:30520638] [10.1021/acs.jmedchem.8b01139]

NA

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source