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Compounds
ALA235109

(S)-2-amino-N-((R)-1-{[((S)-1-{(S)-1-benzyl-2-oxo-2-[4-(phenyl-propionyl-amino)-piperidin-1-yl]-ethylcarbamoyl}-2-phenyl-ethylcarbamoyl)-methyl]-carbamoyl}-ethyl)-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionamide

ID: ALA235109

Chembl Id: CHEMBL235109

PubChem CID: 44436084

Max Phase: Preclinical

Molecular Formula: C48H59N7O7

Molecular Weight: 846.04

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1

Standard InChI: InChI=1S/C48H59N7O7/c1-5-44(58)55(36-19-13-8-14-20-36)37-21-23-54(24-22-37)48(62)42(28-35-17-11-7-12-18-35)53-47(61)41(27-34-15-9-6-10-16-34)52-43(57)30-50-45(59)33(4)51-46(60)40(49)29-39-31(2)25-38(56)26-32(39)3/h6-20,25-26,33,37,40-42,56H,5,21-24,27-30,49H2,1-4H3,(H,50,59)(H,51,60)(H,52,57)(H,53,61)/t33-,40+,41+,42+/m1/s1

Standard InChI Key: DXHKHOXQSUXNEN-GFDXZYJESA-N

Alternative Forms

Parent:

ALA235109
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]-3-phenylpropanamide

Associated Targets(Human)

OPRD1 Tclin Delta opioid receptor (15096 Activities)

Discover Target: OPRD1

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

Associated Targets(non-human)

Oprm1 Mu opioid receptor (6060 Activities)

Discover Target: Oprm1

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

Oprd1 Delta opioid receptor (3127 Activities)

Discover Target: Oprd1

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

OPRM1 Mu-opioid receptor (26 Activities)

Discover Target: OPRM1

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: 846.04	Molecular Weight (Monoisotopic): 845.4476	AlogP: 3.39	#Rotatable Bonds: 18
Polar Surface Area: 203.27	Molecular Species: NEUTRAL	HBA: 8	HBD: 6
#RO5 Violations: 2	HBA (Lipinski): 14	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.74	CX Basic pKa: 7.75	CX LogP: 3.56	CX LogD: 3.13
Aromatic Rings: 4	Heavy Atoms: 62	QED Weighted: 0.09	Np Likeness Score: -0.49

References

1. Lee YS, Petrov R, Park CK, Ma SW, Davis P, Lai J, Porreca F, Vardanyan R, Hruby VJ.. (2007) Development of novel enkephalin analogues that have enhanced opioid activities at both mu and delta opioid receptors., 50 (22): [PMID:17927164] [10.1021/jm061465o]

Source

Source(1):

Scientific Literature