2-[4-[2-[[4-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]phenyl]methylamino]-2-oxo-ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

ID: ALA3951758

Chembl Id: CHEMBL3951758

PubChem CID: 87217835

Max Phase: Preclinical

Molecular Formula: C67H98N18O17S

Molecular Weight: 1459.70

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)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](CCC(N)=O)NC(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C67H98N18O17S/c1-39(2)27-50(65(100)77-48(60(69)95)17-26-103-6)79-66(101)52(29-45-32-70-38-74-45)76-54(87)33-73-67(102)59(40(3)4)81-61(96)41(5)75-64(99)51(28-44-31-71-47-10-8-7-9-46(44)47)80-63(98)49(15-16-53(68)86)78-62(97)43-13-11-42(12-14-43)30-72-55(88)34-82-18-20-83(35-56(89)90)22-24-85(37-58(93)94)25-23-84(21-19-82)36-57(91)92/h7-14,31-32,38-41,48-52,59,71H,15-30,33-37H2,1-6H3,(H2,68,86)(H2,69,95)(H,70,74)(H,72,88)(H,73,102)(H,75,99)(H,76,87)(H,77,100)(H,78,97)(H,79,101)(H,80,98)(H,81,96)(H,89,90)(H,91,92)(H,93,94)/t41-,48-,49-,50-,51-,52-,59-/m0/s1

Standard InChI Key:  KPCUGRDVNGRIAQ-CADXXNFBSA-N

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: Small moleculeTopical: 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: 1459.70Molecular Weight (Monoisotopic): 1458.7078AlogP: #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