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5-(2-((R)-2-((S)-1-((S)-1-((S)-2-((S)-5-amino-1-((2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-ylamino)-1,5-dioxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-4-methyl-1-oxopentan-2-ylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)pyrrolidin-1-yl)-2-oxoethylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid ID: ALA4868479
PubChem CID: 164618883
Max Phase: Preclinical
Molecular Formula: C57H65N9O16
Molecular Weight: 1132.19
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)CNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
Standard InChI: InChI=1S/C57H65N9O16/c1-28(2)22-41(56(79)66-21-5-7-43(66)55(78)61-39(18-19-46(58)71)52(75)64-49(29(3)67)50(59)73)63-53(76)40(23-30-8-11-32(68)12-9-30)62-54(77)42-6-4-20-65(42)47(72)27-60-51(74)31-10-15-35(38(24-31)57(80)81)48-36-16-13-33(69)25-44(36)82-45-26-34(70)14-17-37(45)48/h8-17,24-26,28-29,39-43,49,67-69H,4-7,18-23,27H2,1-3H3,(H2,58,71)(H2,59,73)(H,60,74)(H,61,78)(H,62,77)(H,63,76)(H,64,75)(H,80,81)/t29-,39+,40+,41+,42-,43+,49+/m1/s1
Standard InChI Key: KPTWNMLWEOQNBA-VPLGREJPSA-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: 1132.19Molecular Weight (Monoisotopic): 1131.4549AlogP: ┄#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. Gao D, Jin N, Fu Y, Zhu Y, Wang Y, Wang T, Chen Y, Zhang M, Xiao Q, Huang M, Li Y.. (2021) Rational drug design of benzothiazole-based derivatives as potent signal transducer and activator of transcription 3 (STAT3) signaling pathway inhibitors., 216 [PMID:33689932 ] [10.1016/j.ejmech.2021.113333 ]
