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Compounds
ALA4590476

(2R,2'R)-N,N'-((5S,15S)-8-carbamoyl-6,14-dioxo-2,18-dithia-7,13-diazanonadecane-5,15-diyl)bis(6-amino-2-(6,12-diallyl-9,15-bis(2-methoxyethyl)-4,7,10,13,16-pentaoxo-3,6,9,12,15,18-hexaazahenicos-20-enamido)hexanamide)

ID: ALA4590476

Chembl Id: CHEMBL4590476

PubChem CID: 155568182

Max Phase: Preclinical

Molecular Formula: C82H141N21O21S2

Molecular Weight: 1821.29

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=CCNCC(=O)N(CCOC)CC(=O)N(CC=C)CC(=O)N(CCOC)CC(=O)N(CC=C)CC(=O)NCC(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)NCCCCC(NC(=O)[C@H](CCSC)NC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)CN(CC=C)C(=O)CN(CCOC)C(=O)CN(CC=C)C(=O)CN(CCOC)C(=O)CNCC=C)C(N)=O

Standard InChI: InChI=1S/C82H141N21O21S2/c1-13-32-86-51-70(108)100(39-43-121-7)57-74(112)98(37-17-5)55-76(114)102(41-45-123-9)59-72(110)96(35-15-3)53-68(106)89-49-66(104)91-62(26-19-22-30-83)80(118)94-64(28-47-125-11)79(117)88-34-24-21-25-61(78(85)116)93-82(120)65(29-48-126-12)95-81(119)63(27-20-23-31-84)92-67(105)50-90-69(107)54-97(36-16-4)73(111)60-103(42-46-124-10)77(115)56-99(38-18-6)75(113)58-101(40-44-122-8)71(109)52-87-33-14-2/h13-18,61-65,86-87H,1-6,19-60,83-84H2,7-12H3,(H2,85,116)(H,88,117)(H,89,106)(H,90,107)(H,91,104)(H,92,105)(H,93,120)(H,94,118)(H,95,119)/t61?,62-,63-,64+,65+/m1/s1

Standard InChI Key: PSGWFQVJYMQGCP-DWAMNDBISA-N

Alternative Forms

Parent:

ALA4590476
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Associated Targets(Human)

HCC4017 (113 Activities)

Explore this target

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: Unknown	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: 1821.29	Molecular Weight (Monoisotopic): 1820.0052	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. Singh J, Shukla SP, Desai TJ, Udugamasooriya DG.. (2016) Identification of the minimum pharmacophore of lipid-phosphatidylserine (PS) binding peptide-peptoid hybrid PPS1D1., 24 (18): [PMID:27485601] [10.1016/j.bmc.2016.07.045]

Source

Source(1):

Scientific Literature