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Compounds
ALA1075809

(S)-2-(2-((S)-3-(1H-imidazol-4-yl)-2-(2-phenyloxazole-4-carboxamido)propanamido)acetamido)-3-(1-trityl-1H-imidazol-4-yl)propanoic acid

ID: ALA1075809

Chembl Id: CHEMBL1075809

PubChem CID: 44605626

Max Phase: Preclinical

Molecular Formula: C43H38N8O6

Molecular Weight: 762.83

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1coc(-c2ccccc2)n1)N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)O

Standard InChI: InChI=1S/C43H38N8O6/c52-38(24-45-39(53)35(21-33-23-44-27-46-33)49-40(54)37-26-57-41(50-37)29-13-5-1-6-14-29)48-36(42(55)56)22-34-25-51(28-47-34)43(30-15-7-2-8-16-30,31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-20,23,25-28,35-36H,21-22,24H2,(H,44,46)(H,45,53)(H,48,52)(H,49,54)(H,55,56)/t35-,36-/m0/s1

Standard InChI Key: FEZUJRMBAHUDQP-ZPGRZCPFSA-N

Alternative Forms

Parent:

ALA1075809
(2S)-2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoic acid

Associated Targets(Human)

MCF7 (126967 Activities)

Explore this target

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

Associated Targets(non-human)

Pggt1b geranylgeranyltransferase type-I (82 Activities)

Discover Target: Pggt1b

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: 762.83	Molecular Weight (Monoisotopic): 762.2914	AlogP: 4.37	#Rotatable Bonds: 16
Polar Surface Area: 197.13	Molecular Species: ACID	HBA: 9	HBD: 5
#RO5 Violations: 1	HBA (Lipinski): 14	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.46	CX Basic pKa: 6.53	CX LogP: 2.80	CX LogD: 2.21
Aromatic Rings: 7	Heavy Atoms: 57	QED Weighted: 0.09	Np Likeness Score: -0.41

References

1. Tan KT, Guiu-Rozas E, Bon RS, Guo Z, Delon C, Wetzel S, Arndt S, Alexandrov K, Waldmann H, Goody RS, Wu YW, Blankenfeldt W.. (2009) Design, synthesis, and characterization of peptide-based rab geranylgeranyl transferase inhibitors., 52 (24): [PMID:19894725] [10.1021/jm901117d]

Source

Source(1):

Scientific Literature