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(S)-2-Acetamido-5-amino-N-((S)-1-(((S)-5-guanidino-1-oxo-1-((2-(4-(4-(1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)butanoyl)piperazin-1-yl)ethyl)amino)pentan-2-yl)amino)-1-oxopropan-2-yl)pentanamide tetrakis(trifluoroacetate) ID: ALA4861655
PubChem CID: 164613684
Max Phase: Preclinical
Molecular Formula: C54H73F12N13O15
Molecular Weight: 916.14
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C46H69N13O7.4C2HF3O2/c1-31(42(63)55-45(66)37(13-8-20-47)53-32(2)60)52-44(65)36(14-9-21-51-46(48)49)50-22-25-56-26-28-58(29-27-56)40(61)17-7-10-33-18-23-57(24-19-33)30-41(62)59-38-15-5-3-11-34(38)43(64)54-35-12-4-6-16-39(35)59;4*3-2(4,5)1(6)7/h3-6,11-12,15-16,31,33,36-37,50H,7-10,13-14,17-30,47H2,1-2H3,(H,52,65)(H,53,60)(H,54,64)(H4,48,49,51)(H,55,63,66);4*(H,6,7)/t31-,36-,37-;;;;/m0..../s1
Standard InChI Key: UGFPTTBQYABSSY-SMRBFFJJSA-N
Molfile:
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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: 916.14Molecular Weight (Monoisotopic): 915.5443AlogP: 0.56#Rotatable Bonds: 22Polar Surface Area: 280.52Molecular Species: BASEHBA: 12HBD: 9#RO5 Violations: 3HBA (Lipinski): 20HBD (Lipinski): 11#RO5 Violations (Lipinski): 3CX Acidic pKa: 11.38CX Basic pKa: 11.98CX LogP: -2.19CX LogD: -6.58Aromatic Rings: 2Heavy Atoms: 66QED Weighted: 0.04Np Likeness Score: -0.38
References 1. Weinhart CG, Wifling D, Schmidt MF, Neu E, Höring C, Clark T, Gmeiner P, Keller M.. (2021) Dibenzodiazepinone-type muscarinic receptor antagonists conjugated to basic peptides: Impact of the linker moiety and unnatural amino acids on M2 R selectivity., 213 [PMID:33571911 ] [10.1016/j.ejmech.2021.113159 ]
