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ID: ALA1592064
Max Phase: Preclinical
Molecular Formula: C46H60N4O13S
Molecular Weight: 810.99
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC[C@@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3[C@@](O)(C(=O)OC)C(OC(C)=O)[C@]5(CC)C=CCN6CC[C@@]43C65)C2)C1.O=S(=O)(O)O
Standard InChI: InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28?,37?,38?,39?,42-,43-,44+,45-,46+;/m1./s1
Standard InChI Key: KDQAABAKXDWYSZ-KQCUNQFMSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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
Properties Molecular Weight: 810.99Molecular Weight (Monoisotopic): 810.4204AlogP: 3.99#Rotatable Bonds: 7Polar Surface Area: 154.10Molecular Species: BASEHBA: 12HBD: 3#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 10.87CX Basic pKa: 8.86CX LogP: 4.18CX LogD: 1.81Aromatic Rings: 3Heavy Atoms: 59QED Weighted: 0.18Np Likeness Score: 1.53
References 1. PubChem BioAssay data set,
