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Compounds
ALA3038184

N-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-guanidino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

ID: ALA3038184

Chembl Id: CHEMBL3038184

PubChem CID: 73355826

Max Phase: Preclinical

Molecular Formula: C40H45N7O5

Molecular Weight: 703.84

Molecule Type: Protein

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI: InChI=1S/C40H45N7O5/c1-24-17-30(48)18-25(2)31(24)22-34(46-40(42)43)39(52)47-23-29-16-10-9-15-28(29)21-35(47)38(51)45-33(20-27-13-7-4-8-14-27)37(50)44-32(36(41)49)19-26-11-5-3-6-12-26/h3-18,32-35,48H,19-23H2,1-2H3,(H2,41,49)(H,44,50)(H,45,51)(H4,42,43,46)/t32-,33-,34-,35-/m0/s1

Standard InChI Key: IAZFMBPAZYUYAZ-BBACVFHCSA-N

Alternative Forms

Parent:

ALA3038184
(3S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Associated Targets(non-human)

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 (3620 Activities)

Discover Target: OPRM1

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

OPRK1 mu/kappa opioid receptor (15 Activities)

Discover Target: OPRK1

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

OPRK1 Kappa opioid receptor (4577 Activities)

Discover Target: OPRK1

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

Oprd1 Delta opioid receptor (3911 Activities)

Discover Target: Oprd1

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

Oprm1 Mu opioid receptor (6060 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: Protein	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: 703.84	Molecular Weight (Monoisotopic): 703.3482	AlogP: 2.30	#Rotatable Bonds: 13
Polar Surface Area: 203.73	Molecular Species: BASE	HBA: 6	HBD: 7
#RO5 Violations: 2	HBA (Lipinski): 12	HBD (Lipinski): 9	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.67	CX Basic pKa: 11.35	CX LogP: 3.46	CX LogD: 1.78
Aromatic Rings: 4	Heavy Atoms: 52	QED Weighted: 0.08	Np Likeness Score: -0.10

References

1. Weltrowska G, Nguyen TM, Chung NN, Wilkes BC, Schiller PW.. (2013) N-terminal guanidinylation of TIPP (Tyr-Tic-Phe-Phe) peptides results in major changes of the opioid activity profile., 23 (18): [PMID:23932788] [10.1016/j.bmcl.2013.07.036]

Source

Source(1):

Scientific Literature