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Compounds
ALA321209

(S)-2-[(S)-2-((S)-2-{3-[(S)-5-((S)-2-Formylamino-4-methylsulfanyl-butyrylamino)-5-((S)-1-methoxycarbonyl-2-phenyl-ethylcarbamoyl)-pentyl]-ureido}-4-methylsulfanyl-butyrylamino)-4-methyl-pentanoylamino]-3-phenyl-propionic acid

ID: ALA321209

Chembl Id: CHEMBL321209

PubChem CID: 44337199

Max Phase: Preclinical

Molecular Formula: C43H63N7O10S2

Molecular Weight: 902.15

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](CCSC)NC=O

Standard InChI: InChI=1S/C43H63N7O10S2/c1-28(2)24-34(40(55)48-35(41(56)57)25-29-14-8-6-9-15-29)47-39(54)33(20-23-62-5)50-43(59)44-21-13-12-18-32(46-37(52)31(45-27-51)19-22-61-4)38(53)49-36(42(58)60-3)26-30-16-10-7-11-17-30/h6-11,14-17,27-28,31-36H,12-13,18-26H2,1-5H3,(H,45,51)(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,56,57)(H2,44,50,59)/t31-,32-,33-,34-,35-,36-/m0/s1

Standard InChI Key: BRZGOLNIMKBTRR-NGTAMTFRSA-N

Alternative Forms

Parent:

ALA321209
(2S)-2-[[(2S)-2-[[(2S)-2-[[(5S)-5-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

Associated Targets(Human)

SOD1 Tchem Superoxide dismutase (173 Activities)

Discover Target: SOD1

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

Associated Targets(non-human)

Lyz1 Lysozyme C (11 Activities)

Discover Target: Lyz1

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: 902.15	Molecular Weight (Monoisotopic): 901.4078	AlogP: 2.17	#Rotatable Bonds: 30
Polar Surface Area: 250.23	Molecular Species: ACID	HBA: 11	HBD: 8
#RO5 Violations: 3	HBA (Lipinski): 17	HBD (Lipinski): 8	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.99	CX Basic pKa: ┄	CX LogP: 2.68	CX LogD: -0.48
Aromatic Rings: 2	Heavy Atoms: 62	QED Weighted: 0.03	Np Likeness Score: -0.19

References

1. Cavicchioni G, Turchetti M, Spisani S.. (2001) Biological activity in human neutrophils of di-tripeptides, analogues of the chemotactic fMLP., 11 (24): [PMID:11720864] [10.1016/s0960-894x(01)00640-0]

Source

Source(1):

Scientific Literature