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ID: ALA2326826
Max Phase: Preclinical
Molecular Formula: C39H62ClNO3S
Molecular Weight: 623.99
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: C=C(C)[C@@H]1CC[C@]2([C@H](O)C#CCN3CCSCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.Cl
Standard InChI: InChI=1S/C39H61NO3S.ClH/c1-26(2)28-13-18-39(32(42)10-9-21-40-22-24-44-25-23-40)20-19-37(7)29(34(28)39)11-12-31-36(6)16-15-33(43-27(3)41)35(4,5)30(36)14-17-38(31,37)8;/h28-34,42H,1,11-25H2,2-8H3;1H/t28-,29+,30-,31+,32+,33-,34+,36-,37+,38+,39+;/m0./s1
Standard InChI Key: AQWQVCKCHDNRFZ-ANJXUMOYSA-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: 623.99Molecular Weight (Monoisotopic): 623.4372AlogP: 7.99#Rotatable Bonds: 4Polar Surface Area: 49.77Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 2HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 2CX Acidic pKa: 13.12CX Basic pKa: 6.76CX LogP: 7.52CX LogD: 7.43Aromatic Rings: 0Heavy Atoms: 44QED Weighted: 0.20Np Likeness Score: 1.89
References 1. Csuk R, Sczepek R, Siewert B, Nitsche C.. (2013) Cytotoxic betulin-derived hydroxypropargylamines trigger apoptosis., 21 (2): [PMID:23245801 ] [10.1016/j.bmc.2012.11.016 ]
