(2S)-2-[[(2S)-5-guanidino-2-[[(2S)-1-[(2S)-5-guanidino-2-[[(2S)-2-[[2-(2-naphthyloxy)acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide

ID: ALA4781562

Chembl Id: CHEMBL4781562

PubChem CID: 162664299

Max Phase: Preclinical

Molecular Formula: C48H61N13O8

Molecular Weight: 948.10

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)COc1ccc2ccccc2c1)C(=O)N[C@@H](CC(N)=O)C(N)=O

Standard InChI:  InChI=1S/C48H61N13O8/c49-40(62)27-37(42(50)64)60-43(65)35(13-6-22-55-47(51)52)58-45(67)39-15-8-24-61(39)46(68)36(14-7-23-56-48(53)54)59-44(66)38(25-29-16-18-32(19-17-29)30-9-2-1-3-10-30)57-41(63)28-69-34-21-20-31-11-4-5-12-33(31)26-34/h1-5,9-12,16-21,26,35-39H,6-8,13-15,22-25,27-28H2,(H2,49,62)(H2,50,64)(H,57,63)(H,58,67)(H,59,66)(H,60,65)(H4,51,52,55)(H4,53,54,56)/t35-,36-,37-,38-,39-/m0/s1

Standard InChI Key:  XMSGFPDGLSMLQN-MQDBWYGVSA-N

Alternative Forms

  1. Parent:

    ALA4781562

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Associated Targets(Human)

NMUR1 Tchem Neuromedin-U receptor 1 (374 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NMUR2 Tchem Neuromedin-U receptor 2 (383 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 948.10Molecular Weight (Monoisotopic): 947.4766AlogP: -0.05#Rotatable Bonds: 25
Polar Surface Area: 355.92Molecular Species: BASEHBA: 10HBD: 12
#RO5 Violations: 2HBA (Lipinski): 21HBD (Lipinski): 16#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.72CX Basic pKa: 11.85CX LogP: -1.54CX LogD: -5.72
Aromatic Rings: 4Heavy Atoms: 69QED Weighted: 0.02Np Likeness Score: -0.29

References

1. Takayama K,Mori K,Asari T,Sohma Y,Nomura E,Sasaki Y,Taguchi A,Taniguchi A,Miyazato M,Minamino N,Kangawa K,Hayashi Y.  (2020)  Design and synthesis of peptidic partial agonists of human neuromedin U receptor 1 with enhanced serum stability.,  30  (18): [PMID:32721452] [10.1016/j.bmcl.2020.127436]

Source