(S)-2-((S)-2-((S)-2-((S)-1-((S)-2-((S)-2-((S)-2-acetamido-5-guanidinopentanamido)-3-(1H-imidazol-5-yl)propanamido)-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxamido)-3-(4-hydroxyphenyl)propanamido)-3-(1H-indol-3-yl)propanamido)-5-guanidinopentanoic acid

ID: ALA4518532

PubChem CID: 155541442

Max Phase: Preclinical

Molecular Formula: C54H70N16O11

Molecular Weight: 1119.26

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI: InChI=1S/C54H70N16O11/c1-30(71)64-39(9-4-20-60-53(55)56)46(74)67-43(26-34-28-59-29-63-34)49(77)69-44(24-32-14-18-36(73)19-15-32)51(79)70-22-6-11-45(70)50(78)68-41(23-31-12-16-35(72)17-13-31)47(75)66-42(25-33-27-62-38-8-3-2-7-37(33)38)48(76)65-40(52(80)81)10-5-21-61-54(57)58/h2-3,7-8,12-19,27-29,39-45,62,72-73H,4-6,9-11,20-26H2,1H3,(H,59,63)(H,64,71)(H,65,76)(H,66,75)(H,67,74)(H,68,78)(H,69,77)(H,80,81)(H4,55,56,60)(H4,57,58,61)/t39-,40-,41-,42-,43-,44-,45-/m0/s1

Standard InChI Key: XPZVRGWEZFYNJW-FXRUNAACSA-N

Molfile:

 
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M  END

Associated Targets(Human)

C5AR2 Tbio C5a anaphylatoxin chemotactic receptor 2 (23 Activities)

Discover Target: C5AR2

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

C5AR1 Tclin C5a anaphylatoxin chemotactic receptor (2677 Activities)

Discover Target: C5AR1

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

C5AR1 Tclin C5a anaphylatoxin chemotactic receptor 1/2 (2 Activities)

Discover Target: C5AR1

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

MAPK3 Tchem Mitogen-activated protein kinase; ERK1/ERK2 (651 Activities)

Discover Target: MAPK3

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: 1119.26	Molecular Weight (Monoisotopic): 1118.5410	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: ┄

(S)-2-((S)-2-((S)-2-((S)-1-((S)-2-((S)-2-((S)-2-acetamido-5-guanidinopentanamido)-3-(1H-imidazol-5-yl)propanamido)-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxamido)-3-(4-hydroxyphenyl)propanamido)-3-(1H-indol-3-yl)propanamido)-5-guanidinopentanoic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source