(S)-2-((S)-6-amino-2-((S)-2-((2S,3R)-3-hydroxy-2-((S)-2-((2S,3R)-3-hydroxy-2-octanamidobutanamido)-3-methylbutanamido)butanamido)-3-(4-hydroxyphenyl)propanamido)hexanamido)-3-phenylpropanoic acid

ID: ALA208689

PubChem CID: 44412419

Max Phase: Preclinical

Molecular Formula: C45H69N7O11

Molecular Weight: 884.08

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O

Standard InChI: InChI=1S/C45H69N7O11/c1-6-7-8-9-13-19-36(56)50-38(28(4)53)44(61)51-37(27(2)3)42(59)52-39(29(5)54)43(60)48-34(25-31-20-22-32(55)23-21-31)41(58)47-33(18-14-15-24-46)40(57)49-35(45(62)63)26-30-16-11-10-12-17-30/h10-12,16-17,20-23,27-29,33-35,37-39,53-55H,6-9,13-15,18-19,24-26,46H2,1-5H3,(H,47,58)(H,48,60)(H,49,57)(H,50,56)(H,51,61)(H,52,59)(H,62,63)/t28-,29-,33+,34+,35+,37+,38+,39+/m1/s1

Standard InChI Key: PJXJLRLMXJFZPO-JXDAACMTSA-N

Molfile:

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M  END

Associated Targets(non-human)

PRE2 Proteasome Macropain subunit PRE2 (43 Activities)

Discover Target: PRE2

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

PRE1 Proteasome Macropain subunit (35 Activities)

Discover Target: PRE1

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

PRE7 Proteasome component C5 (37 Activities)

Discover Target: PRE7

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: 884.08	Molecular Weight (Monoisotopic): 883.5055	AlogP: 1.08	#Rotatable Bonds: 29
Polar Surface Area: 298.61	Molecular Species: ZWITTERION	HBA: 11	HBD: 11
#RO5 Violations: 3	HBA (Lipinski): 18	HBD (Lipinski): 12	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.70	CX Basic pKa: 17.64	CX LogP: -0.28	CX LogD: -0.28
Aromatic Rings: 2	Heavy Atoms: 63	QED Weighted: 0.05	Np Likeness Score: 0.25

(S)-2-((S)-6-amino-2-((S)-2-((2S,3R)-3-hydroxy-2-((S)-2-((2S,3R)-3-hydroxy-2-octanamidobutanamido)-3-methylbutanamido)butanamido)-3-(4-hydroxyphenyl)propanamido)hexanamido)-3-phenylpropanoic acid

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source