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(2S,4R)-1-((2S)-2-(6-(4-(2-(3-(3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl)piperazin-1-yl)spiro[3.3]heptane-2-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide ID: ALA5204025
PubChem CID: 163400909
Max Phase: Preclinical
Molecular Formula: C54H67N13O5S
Molecular Weight: 1010.28
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H]2CC3(C2)C[C@H](N2CCN(c4cnc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)nc4)CC2)C3)C(C)(C)C)cc1
Standard InChI: InChI=1S/C54H67N13O5S/c1-32-46(73-31-59-32)34-11-9-33(10-12-34)25-56-50(71)44-19-40(68)30-66(44)51(72)47(53(2,3)4)60-49(70)35-21-54(22-35)23-38(24-54)63-15-17-64(18-16-63)39-26-57-52(58-27-39)67-36-13-14-37(67)29-65(28-36)43-20-42(61-62-48(43)55)41-7-5-6-8-45(41)69/h5-12,20,26-27,31,35-38,40,44,47,68-69H,13-19,21-25,28-30H2,1-4H3,(H2,55,62)(H,56,71)(H,60,70)/t35-,36?,37?,38-,40-,44+,47-,54?/m1/s1
Standard InChI Key: QEEBYRUSJJKOQV-UJZQFIGNSA-N
Molfile:
RDKit 2D
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M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 1010.28Molecular Weight (Monoisotopic): 1009.5109AlogP: ┄#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: ┄
