(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoic acid

ID: ALA3944194

Chembl Id: CHEMBL3944194

PubChem CID: 134145848

Max Phase: Preclinical

Molecular Formula: C61H82N16O14S

Molecular Weight: 1295.49

Molecule Type: Protein

Associated Items:

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O

Standard InChI:  InChI=1S/C61H82N16O14S/c1-32(2)21-44(74-60(90)48(26-49(63)80)72-50(81)29-67-55(85)41(62)22-36-15-17-39(79)18-16-36)57(87)76-46(24-37-27-66-42-14-10-9-13-40(37)42)56(86)70-33(3)54(84)77-52(34(4)78)61(91)68-30-51(82)71-47(25-38-28-65-31-69-38)59(89)75-45(23-35-11-7-6-8-12-35)58(88)73-43(53(64)83)19-20-92-5/h6-18,27-28,31-34,41,43-48,52,66,78-79H,19-26,29-30,62H2,1-5H3,(H2,63,80)(H2,64,83)(H,65,69)(H,67,85)(H,68,91)(H,70,86)(H,71,82)(H,72,81)(H,73,88)(H,74,90)(H,75,89)(H,76,87)(H,77,84)/t33-,34+,41-,43-,44-,45-,46-,47-,48-,52-/m0/s1

Standard InChI Key:  HDJRYCQLBIVGLT-ZHFDEYGUSA-N

Alternative Forms

  1. Parent:

    ALA3944194

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Associated Targets(Human)

GRPR Tchem Gastrin releasing peptide receptor (289 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Nmbr Neuromedin B receptor (51 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: 1295.49Molecular Weight (Monoisotopic): 1294.5917AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1.  (2011)  Gastrin releasing peptide compounds, 

Source