(6S,9S,12S,15S,18S,21S)-9-((1H-indol-3-yl)methyl)-1-amino-18-sec-butyl-15-(3-guanidinopropyl)-1-imino-12,21-diisobutyl-8,11,14,17,20,23-hexaoxo-2,7,10,13,16,19,22-heptaazatetracosane-6-carboxylic acid

ID: ALA4550325

PubChem CID: 155555017

Max Phase: Preclinical

Molecular Formula: C43H71N13O8

Molecular Weight: 898.12

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[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI: InChI=1S/C43H71N13O8/c1-8-25(6)35(56-39(61)32(19-23(2)3)51-26(7)57)40(62)52-30(15-11-17-48-42(44)45)36(58)54-33(20-24(4)5)37(59)55-34(21-27-22-50-29-14-10-9-13-28(27)29)38(60)53-31(41(63)64)16-12-18-49-43(46)47/h9-10,13-14,22-25,30-35,50H,8,11-12,15-21H2,1-7H3,(H,51,57)(H,52,62)(H,53,60)(H,54,58)(H,55,59)(H,56,61)(H,63,64)(H4,44,45,48)(H4,46,47,49)/t25-,30-,31-,32-,33-,34-,35-/m0/s1

Standard InChI Key: HZMZHJITSBANPP-PTQLHCGHSA-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: 898.12	Molecular Weight (Monoisotopic): 897.5549	AlogP: 0.39	#Rotatable Bonds: 28
Polar Surface Area: 351.49	Molecular Species: ZWITTERION	HBA: 9	HBD: 14
#RO5 Violations: 2	HBA (Lipinski): 21	HBD (Lipinski): 16	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.96	CX Basic pKa: 11.63	CX LogP: -1.87	CX LogD: -3.72
Aromatic Rings: 2	Heavy Atoms: 64	QED Weighted: 0.03	Np Likeness Score: 0.11

(6S,9S,12S,15S,18S,21S)-9-((1H-indol-3-yl)methyl)-1-amino-18-sec-butyl-15-(3-guanidinopropyl)-1-imino-12,21-diisobutyl-8,11,14,17,20,23-hexaoxo-2,7,10,13,16,19,22-heptaazatetracosane-6-carboxylic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source