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Compounds
ALA5186513

(S)-N1-((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S)-37-amino-11-(3-amino-3-oxopropyl)-17,26-bis(4-aminobutyl)-5,29-dibenzyl-1-((S)-2-carbamoylpyrrolidin-1-yl)-14-(3-guanidinopropyl)-32-((R)-1-hydroxyethyl)-8,20-bis(hydroxymethyl)-23-isopropyl-2-methyl-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaoxo-3,6,9,12,15,18,21,24,27,30,33-undecaazaheptatriacontan-35-yl)-2-((S)-2-((S)-2-(2-bromonicotinamido)-3-(4-hydroxyphenyl)propanamido)-4-methylpentanamido)pentanediamide

ID: ALA5186513

Chembl Id: CHEMBL5186513

PubChem CID: 168279908

Max Phase: Preclinical

Molecular Formula: C94H139BrN26O24

Molecular Weight: 2097.21

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1Br)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O)C(C)C)[C@@H](C)O

Standard InChI: InChI=1S/C94H139BrN26O24/c1-49(2)42-63(113-87(139)65(45-55-29-31-56(125)32-30-55)112-78(130)57-24-17-39-104-76(57)95)85(137)111-61(33-35-71(98)126)81(133)115-67(46-73(100)128)88(140)120-75(52(6)124)92(144)116-66(44-54-22-11-8-12-23-54)86(138)108-59(26-14-16-38-97)83(135)119-74(50(3)4)91(143)118-69(48-123)89(141)109-58(25-13-15-37-96)79(131)107-60(27-18-40-105-94(102)103)80(132)110-62(34-36-72(99)127)82(134)117-68(47-122)90(142)114-64(43-53-20-9-7-10-21-53)84(136)106-51(5)93(145)121-41-19-28-70(121)77(101)129/h7-12,17,20-24,29-32,39,49-52,58-70,74-75,122-125H,13-16,18-19,25-28,33-38,40-48,96-97H2,1-6H3,(H2,98,126)(H2,99,127)(H2,100,128)(H2,101,129)(H,106,136)(H,107,131)(H,108,138)(H,109,141)(H,110,132)(H,111,137)(H,112,130)(H,113,139)(H,114,142)(H,115,133)(H,116,144)(H,117,134)(H,118,143)(H,119,135)(H,120,140)(H4,102,103,105)/t51-,52+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,74-,75-/m0/s1

Standard InChI Key: OZXVSOBSSVOBLD-ICIPKDGVSA-N

Alternative Forms

Parent:

ALA5186513
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Associated Targets(Human)

RAD51 Tchem DNA repair protein RAD51 homolog 1 (504 Activities)

Discover Target: RAD51

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:	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: 2097.21	Molecular Weight (Monoisotopic): 2094.9639	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. Sun G, Zhao Y, Yuan L, Lu K.. (2022) Design, synthesis and properties of peptide inhibitors based on BRCA1^856-871., 72 [PMID:35716865] [10.1016/j.bmcl.2022.128859]

Source

Source(1):

Scientific Literature