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Compounds
ALA4473806

(4R,9S,68S,73R)-4,73-bis(((4-chlorophenyl)(hydroxy)carbamoylthio)methyl)-3,6,11,15,19,23,27,31,35,42,46,50,54,58,62,66,71,74-octadecaoxo-2,5,10,14,18,22,26,30,34,43,47,51,55,59,63,67,72,75-octadecaazahexaheptacontane-1,9,68,76-tetracarboxylic acid

ID: ALA4473806

Chembl Id: CHEMBL4473806

PubChem CID: 16153598

Max Phase: Preclinical

Molecular Formula: C78H112Cl2N20O30S2

Molecular Weight: 1944.90

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Cl)cc1)NC(=O)CC[C@H](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCCCCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O)C(=O)O

Standard InChI: InChI=1S/C78H112Cl2N20O30S2/c79-47-7-11-49(12-8-47)99(129)77(127)131-45-53(73(121)93-43-71(117)118)97-67(113)17-15-51(75(123)124)95-69(115)29-41-91-65(111)27-39-89-63(109)25-37-87-61(107)23-35-85-59(105)21-33-83-57(103)19-31-81-55(101)5-3-1-2-4-6-56(102)82-32-20-58(104)84-34-22-60(106)86-36-24-62(108)88-38-26-64(110)90-40-28-66(112)92-42-30-70(116)96-52(76(125)126)16-18-68(114)98-54(74(122)94-44-72(119)120)46-132-78(128)100(130)50-13-9-48(80)10-14-50/h7-14,51-54,129-130H,1-6,15-46H2,(H,81,101)(H,82,102)(H,83,103)(H,84,104)(H,85,105)(H,86,106)(H,87,107)(H,88,108)(H,89,109)(H,90,110)(H,91,111)(H,92,112)(H,93,121)(H,94,122)(H,95,115)(H,96,116)(H,97,113)(H,98,114)(H,117,118)(H,119,120)(H,123,124)(H,125,126)/t51-,52-,53-,54-/m0/s1

Standard InChI Key: SXRLLKVOIBEELK-GQYFIECQSA-N

Alternative Forms

Parent:

ALA4473806
(2S)-2-[3-[3-[3-[3-[3-[3-[[8-[[3-[[3-[[3-[[3-[[3-[[3-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopro

Associated Targets(Human)

GLO1 Tchem Glyoxalase I (402 Activities)

Discover Target: GLO1

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: 1944.90	Molecular Weight (Monoisotopic): 1942.6672	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. Jin T, Zhao L, Wang HP, Huang ML, Yue Y, Lu C, Zheng ZB.. (2020) Recent advances in the discovery and development of glyoxalase I inhibitors., 28 (4): [PMID:31879183] [10.1016/j.bmc.2019.115243]

Source

Source(1):

Scientific Literature