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(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]butanediamide ID: ALA4635071
PubChem CID: 156014542
Max Phase: Preclinical
Molecular Formula: C40H72N12O8
Molecular Weight: 849.09
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)NCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
Standard InChI: InChI=1S/C40H72N12O8/c1-23(2)20-29(51-37(58)30(21-24(3)4)48-33(54)15-14-25-10-6-5-7-11-25)35(56)46-18-16-26(41)39(60)52-19-9-13-31(52)38(59)49-27(12-8-17-47-40(44)45)36(57)50-28(34(43)55)22-32(42)53/h23-31H,5-22,41H2,1-4H3,(H2,42,53)(H2,43,55)(H,46,56)(H,48,54)(H,49,59)(H,50,57)(H,51,58)(H4,44,45,47)/t26-,27-,28-,29-,30-,31-/m0/s1
Standard InChI Key: VTZRNXDWGISKLU-HPMAGDRPSA-N
Molfile:
RDKit 2D
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M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 849.09Molecular Weight (Monoisotopic): 848.5596AlogP: -1.17#Rotatable Bonds: 26Polar Surface Area: 339.91Molecular Species: BASEHBA: 10HBD: 11#RO5 Violations: 2HBA (Lipinski): 20HBD (Lipinski): 15#RO5 Violations (Lipinski): 3CX Acidic pKa: 11.88CX Basic pKa: 11.60CX LogP: -2.62CX LogD: -5.06Aromatic Rings: ┄Heavy Atoms: 60QED Weighted: 0.03Np Likeness Score: -0.09
References 1. Takayama K, Mori K, Tanaka A, Sasaki Y, Sohma Y, Taguchi A, Taniguchi A, Sakane T, Yamamoto A, Miyazato M, Minamino N, Kangawa K, Hayashi Y.. (2020) A chemically stable peptide agonist to neuromedin U receptor type 2., 28 (10): [PMID:32247748 ] [10.1016/j.bmc.2020.115454 ]
