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Compounds
ALA1253598

(3S,6S,9S,12S,15S,18R,21S,24S,27S)-3,9,15-tris(4-aminobutyl)-1-(2-aminophenyl)-18-((4-(3-benzoylbenzyloxy)-3-methylbut-2-enylthio)methyl)-24-sec-butyl-21-(4-(3,5-dinitrophenylamino)butyl)-12-((R)-1-hydroxyethyl)-6-(hydroxymethyl)-27-(2-(methylthio)ethyl)-1,4,7,10,13,16,19,22,25-nonaoxo-2,5,8,11,14,17,20,23,26-nonaazaoctacosan-28-oic acid

ID: ALA1253598

Chembl Id: CHEMBL1253598

PubChem CID: 52947265

Max Phase: Preclinical

Molecular Formula: C77H112N16O19S2

Molecular Weight: 1629.97

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)NC(=O)[C@H](CSC/C=C(\C)COCc1cccc(C(=O)c2ccccc2)c1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1N)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)O

Standard InChI: InChI=1S/C77H112N16O19S2/c1-6-48(3)65(75(104)87-62(77(106)107)32-37-113-5)90-71(100)61(30-15-19-36-82-53-40-54(92(108)109)42-55(41-53)93(110)111)85-74(103)64(46-114-38-31-47(2)44-112-45-50-21-20-24-52(39-50)67(96)51-22-8-7-9-23-51)89-70(99)59(28-13-17-34-79)86-76(105)66(49(4)95)91-72(101)60(29-14-18-35-80)84-73(102)63(43-94)88-69(98)58(27-12-16-33-78)83-68(97)56-25-10-11-26-57(56)81/h7-11,20-26,31,39-42,48-49,58-66,82,94-95H,6,12-19,27-30,32-38,43-46,78-81H2,1-5H3,(H,83,97)(H,84,102)(H,85,103)(H,86,105)(H,87,104)(H,88,98)(H,89,99)(H,90,100)(H,91,101)(H,106,107)/b47-31+/t48-,49+,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1

Standard InChI Key: BQGAEIPOWZAZEI-UVKZJCNESA-N

Alternative Forms

Parent:

ALA1253598
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-aminobenzoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-[(E)-4-[(3-benzoylphenyl

Associated Targets(non-human)

RCE1 CAAX prenyl protease 2 (349 Activities)

Discover Target: RCE1

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

Molecule Features

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 1629.97	Molecular Weight (Monoisotopic): 1628.7731	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: ┄

References

1. Kyro K, Manandhar SP, Mullen D, Schmidt WK, Distefano MD.. (2010) Photoaffinity labeling of Ras converting enzyme 1 (Rce1p) using a benzophenone-containing peptide substrate., 18 (15): [PMID:20619662] [10.1016/j.bmc.2010.06.024]

Source

Source(1):

Scientific Literature