2-((3S,6S,9S,15S,18S,21S,24S,29aS)-3-(4-aminobutyl)-6,24-dibenzyl-9-(3-guanidinopropyl)-18-isobutyl-2,21-dimethyl-1,4,7,10,13,16,19,22,25-nonaoxooctacosahydro-1H-pyrrolo[1,2-a][1,4,7,10,13,16,19,22,25]nonaazacycloheptacosin-15-yl)acetic acid

ID: ALA4780301

PubChem CID: 162662766

Max Phase: Preclinical

Molecular Formula: C51H75N13O11

Molecular Weight: 1046.24

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O

Standard InChI: InChI=1S/C51H75N13O11/c1-30(2)25-35-45(70)57-31(3)43(68)62-38(27-33-17-9-6-10-18-33)49(74)64-24-14-21-40(64)50(75)63(4)39(20-11-12-22-52)48(73)61-36(26-32-15-7-5-8-16-32)46(71)59-34(19-13-23-55-51(53)54)44(69)56-29-41(65)58-37(28-42(66)67)47(72)60-35/h5-10,15-18,30-31,34-40H,11-14,19-29,52H2,1-4H3,(H,56,69)(H,57,70)(H,58,65)(H,59,71)(H,60,72)(H,61,73)(H,62,68)(H,66,67)(H4,53,54,55)/t31-,34-,35-,36-,37-,38-,39-,40-/m0/s1

Standard InChI Key: FLTIMXZSLYRKOV-MLBYUUQRSA-N

Molfile:

 
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Associated Targets(Human)

ITGAV Tchem Integrin alpha-V/beta-6 (509 Activities)

Discover Target: ITGAV

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

ITGAV Tchem Integrin alpha-V/beta-8 (181 Activities)

Discover Target: ITGAV

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

ITGB3 Tclin Integrin alpha-IIb/beta-3 (3481 Activities)

Discover Target: ITGB3

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: 1046.24	Molecular Weight (Monoisotopic): 1045.5709	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: ┄

2-((3S,6S,9S,15S,18S,21S,24S,29aS)-3-(4-aminobutyl)-6,24-dibenzyl-9-(3-guanidinopropyl)-18-isobutyl-2,21-dimethyl-1,4,7,10,13,16,19,22,25-nonaoxooctacosahydro-1H-pyrrolo[1,2-a][1,4,7,10,13,16,19,22,25]nonaazacycloheptacosin-15-yl)acetic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source