NA

ID: ALA4093698

PubChem CID: 137655401

Max Phase: Preclinical

Molecular Formula: C75H106N20O19S3

Molecular Weight: 1687.99

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSC3

Standard InChI: InChI=1S/C75H106N20O19S3/c1-37(2)19-50-65(104)89-52(25-45-28-79-36-82-45)67(106)86-49(15-16-60(76)98)64(103)90-53(26-61(99)100)68(107)87-51(20-38(3)4)66(105)94-58(74(113)114)35-117-32-43-22-41-21-42(23-43)31-116-34-57(71(110)88-50)93-63(102)48(13-9-17-80-75(77)78)85-62(101)39(5)83-72(111)59-14-10-18-95(59)73(112)54(24-44-27-81-47-12-8-7-11-46(44)47)91-69(108)55(29-96)92-70(109)56(33-115-30-41)84-40(6)97/h7-8,11-12,21-23,27-28,36-39,48-59,81,96H,9-10,13-20,24-26,29-35H2,1-6H3,(H2,76,98)(H,79,82)(H,83,111)(H,84,97)(H,85,101)(H,86,106)(H,87,107)(H,88,110)(H,89,104)(H,90,103)(H,91,108)(H,92,109)(H,93,102)(H,94,105)(H,99,100)(H,113,114)(H4,77,78,80)/t39-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1

Standard InChI Key: WFQVKZPGCMLABB-SQNZOHODSA-N

Molfile:

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M  END

Associated Targets(Human)

Plasma (7708 Activities)

Explore this target

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

Associated Targets(non-human)

Plasma (10718 Activities)

Explore this target

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

Plasma (6361 Activities)

Explore this target

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

Kallikrein 1 (28 Activities)

Explore this target

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

Klkb1 Plasma kallikrein (10 Activities)

Discover Target: Klkb1

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

Klkb1 Plasma kallikrein (18 Activities)

Discover Target: Klkb1

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

Rattus norvegicus (775804 Activities)

Explore this target

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: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1687.99	Molecular Weight (Monoisotopic): 1686.7105	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. Teufel DP, Bennett G, Harrison H, van Rietschoten K, Pavan S, Stace C, Le Floch F, Van Bergen T, Vermassen E, Barbeaux P, Hu TT, Feyen JHM, Vanhove M.. (2018) Stable and Long-Lasting, Novel Bicyclic Peptide Plasma Kallikrein Inhibitors for the Treatment of Diabetic Macular Edema., 61 (7): [PMID:29517911] [10.1021/acs.jmedchem.7b01625]

NA

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source