2,2',2''-((6S,9S,12S,15S,18S,21S,24S,27S,29aS,34aR)-18-(4-aminobutyl)-12,21-di-sec-butyl-9-(4-hydroxybenzyl)-15-(hydroxymethyl)-5,8,11,14,17,20,23,26,29,34-decaoxotetratriacontahydrodipyrrolo[1,2-a:1',2'-b<sub>1</sub>][1,4,7,10,13,16,19,22,25,28]decaazacyclotriacontine-6,24,27-triyl)triacetic acid

ID: ALA2153727

PubChem CID: 53392768

Max Phase: Preclinical

Molecular Formula: C52H77N11O18

Molecular Weight: 1144.25

Molecule Type: Protein

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](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O

Standard InChI: InChI=1S/C52H77N11O18/c1-5-26(3)41-49(78)54-30(11-7-8-18-53)43(72)59-35(25-64)47(76)61-42(27(4)6-2)50(79)57-31(21-28-14-16-29(65)17-15-28)44(73)58-34(24-40(70)71)51(80)63-20-10-13-37(63)52(81)62-19-9-12-36(62)48(77)56-32(22-38(66)67)45(74)55-33(23-39(68)69)46(75)60-41/h14-17,26-27,30-37,41-42,64-65H,5-13,18-25,53H2,1-4H3,(H,54,78)(H,55,74)(H,56,77)(H,57,79)(H,58,73)(H,59,72)(H,60,75)(H,61,76)(H,66,67)(H,68,69)(H,70,71)/t26-,27-,30-,31-,32-,33-,34-,35-,36-,37+,41-,42-/m0/s1

Standard InChI Key: ALUCMQJOGUZADG-ZKRJLDCNSA-N

Molfile:

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M  END

Associated Targets(Human)

CD2 Tclin Lymphocyte function-associated antigen 3/T-cell surface antigen CD2 (9 Activities)

Discover Target: CD2

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

CD2 Tclin T-cell surface antigen CD2 (9 Activities)

Discover Target: CD2

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

Caco-2 (12174 Activities)

Explore this target

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

Jurkat (10389 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: Protein	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: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1144.25	Molecular Weight (Monoisotopic): 1143.5448	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: ┄

2,2',2''-((6S,9S,12S,15S,18S,21S,24S,27S,29aS,34aR)-18-(4-aminobutyl)-12,21-di-sec-butyl-9-(4-hydroxybenzyl)-15-(hydroxymethyl)-5,8,11,14,17,20,23,26,29,34-decaoxotetratriacontahydrodipyrrolo[1,2-a:1',2'-b<sub>1</sub>][1,4,7,10,13,16,19,22,25,28]decaazacyclotriacontine-6,24,27-triyl)triacetic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source