(2S,8S,14R,17S)-3,5-bis(trifluoromethyl)benzyl 2-((1H-indol-3-yl)methyl)-17-amino-8-(4-chlorobenzyl)-18-(4-hydroxyphenyl)-14-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaoctadecan-1-oate

ID: ALA3609615

Chembl Id: CHEMBL3609615

PubChem CID: 122187722

Max Phase: Preclinical

Molecular Formula: C45H44ClF6N7O8

Molecular Weight: 960.33

Molecule Type: Protein

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C45H44ClF6N7O8/c1-24(57-41(64)34(53)16-25-8-12-32(60)13-9-25)40(63)55-21-38(61)58-36(17-26-6-10-31(46)11-7-26)42(65)56-22-39(62)59-37(18-28-20-54-35-5-3-2-4-33(28)35)43(66)67-23-27-14-29(44(47,48)49)19-30(15-27)45(50,51)52/h2-15,19-20,24,34,36-37,54,60H,16-18,21-23,53H2,1H3,(H,55,63)(H,56,65)(H,57,64)(H,58,61)(H,59,62)/t24-,34+,36+,37+/m1/s1

Standard InChI Key:  MTTXEONPPSHVNT-CDYHHZRJSA-N

Alternative Forms

  1. Parent:

    ALA3609615

    ---

Associated Targets(Human)

OPRD1 Tclin Delta opioid receptor (15096 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TACR1 Tclin Neurokinin 1 receptor (6273 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Oprm1 Mu opioid receptor (6060 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tacr1 Neurokinin 1 receptor (938 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TACR1 Neurokinin 1 receptor (881 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OPRM1 Mu opioid receptor (3620 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Oprd1 Delta opioid receptor (3127 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: ProteinTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 960.33Molecular Weight (Monoisotopic): 959.2844AlogP: 4.37#Rotatable Bonds: 19
Polar Surface Area: 233.84Molecular Species: NEUTRALHBA: 9HBD: 8
#RO5 Violations: 2HBA (Lipinski): 15HBD (Lipinski): 9#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.43CX Basic pKa: 7.73CX LogP: 4.44CX LogD: 4.09
Aromatic Rings: 5Heavy Atoms: 67QED Weighted: 0.04Np Likeness Score: -0.36

References

1. Nair P, Yamamoto T, Cowell S, Kulkarni V, Moye S, Navratilova E, Davis P, Ma SW, Vanderah TW, Lai J, Porreca F, Hruby VJ..  (2015)  Discovery of tripeptide-derived multifunctional ligands possessing delta/mu opioid receptor agonist and neurokinin 1 receptor antagonist activities.,  25  (17): [PMID:26212775] [10.1016/j.bmcl.2015.06.030]

Source