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c[Pro-Arg-Phe-Phe-Val-Ala-Phe-DPro] ID: ALA4094419
PubChem CID: 137654977
Max Phase: Preclinical
Molecular Formula: C51H67N11O8
Molecular Weight: 962.17
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
Standard InChI: InChI=1S/C51H67N11O8/c1-31(2)42-48(68)55-32(3)43(63)59-39(30-35-20-11-6-12-21-35)49(69)62-27-15-24-41(62)50(70)61-26-14-23-40(61)47(67)56-36(22-13-25-54-51(52)53)44(64)57-37(28-33-16-7-4-8-17-33)45(65)58-38(46(66)60-42)29-34-18-9-5-10-19-34/h4-12,16-21,31-32,36-42H,13-15,22-30H2,1-3H3,(H,55,68)(H,56,67)(H,57,64)(H,58,65)(H,59,63)(H,60,66)(H4,52,53,54)/t32-,36-,37-,38-,39-,40-,41+,42-/m0/s1
Standard InChI Key: GJBATEAXPBKLPO-XXBPCZIFSA-N
Molfile:
RDKit 2D
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M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 962.17Molecular Weight (Monoisotopic): 961.5174AlogP: 0.56#Rotatable Bonds: 11Polar Surface Area: 277.12Molecular Species: BASEHBA: 9HBD: 9#RO5 Violations: 2HBA (Lipinski): 19HBD (Lipinski): 10#RO5 Violations (Lipinski): 3CX Acidic pKa: 11.59CX Basic pKa: 11.42CX LogP: 0.49CX LogD: -1.21Aromatic Rings: 3Heavy Atoms: 70QED Weighted: 0.07Np Likeness Score: 0.70
References 1. Ericson MD, Freeman KT, Schnell SM, Fleming KA, Haskell-Luevano C.. (2017) Structure-Activity Relationship Studies on a Macrocyclic Agouti-Related Protein (AGRP) Scaffold Reveal Agouti Signaling Protein (ASP) Residue Substitutions Maintain Melanocortin-4 Receptor Antagonist Potency and Result in Inverse Agonist Pharmacology at the Melanocortin-5 Receptor., 60 (19): [PMID:28813605 ] [10.1021/acs.jmedchem.7b00856 ]