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5-{[(2S,4R)-4-{[(S)-2-Carboxy-2-(2,4,6-trimethyl-benzenesulfonylamino)-ethylcarbamoyl]-methoxy}-2-(pyridin-2-ylaminomethyl)-pyrrolidine-1-carbothioyl]-amino}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-benzoic acid ID: ALA4549788
PubChem CID: 58916182
Max Phase: Preclinical
Molecular Formula: C45H44N6O11S2
Molecular Weight: 909.01
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)C2)C(=O)O)c(C)c1
Standard InChI: InChI=1S/C45H44N6O11S2/c1-24-14-25(2)42(26(3)15-24)64(59,60)50-36(44(57)58)21-48-40(54)23-61-31-17-28(20-47-39-6-4-5-13-46-39)51(22-31)45(63)49-27-7-10-32(35(16-27)43(55)56)41-33-11-8-29(52)18-37(33)62-38-19-30(53)9-12-34(38)41/h4-16,18-19,28,31,36,50,52H,17,20-23H2,1-3H3,(H,46,47)(H,48,54)(H,49,63)(H,55,56)(H,57,58)/t28-,31+,36-/m0/s1
Standard InChI Key: SNTLUFHEOMJBDE-KRHZDIOLSA-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: 909.01Molecular Weight (Monoisotopic): 908.2509AlogP: 5.11#Rotatable Bonds: 15Polar Surface Area: 249.73Molecular Species: ACIDHBA: 12HBD: 7#RO5 Violations: 4HBA (Lipinski): 17HBD (Lipinski): 7#RO5 Violations (Lipinski): 4CX Acidic pKa: 3.13CX Basic pKa: 6.85CX LogP: 2.49CX LogD: -2.16Aromatic Rings: 4Heavy Atoms: 64QED Weighted: 0.05Np Likeness Score: -0.59
References 1. (2013) Compounds for the inhibition of angiogenesis and use thereof,
