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ID: ALA103682
Max Phase: Preclinical
Molecular Formula: C45H54N4O15
Molecular Weight: 890.94
Molecule Type: Small molecule
Associated Items:
ID: ALA103682
Max Phase: Preclinical
Molecular Formula: C45H54N4O15
Molecular Weight: 890.94
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(CN=[N+]=[N-])=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
Standard InChI: InChI=1S/C45H54N4O15/c1-23(50)60-34-31-27(21-47-49-46)28(61-39(56)33(53)32(25-15-11-9-12-16-25)48-40(57)64-41(3,4)5)20-45(58,42(31,6)7)37(62-38(55)26-17-13-10-14-18-26)35-43(8,36(34)54)29(52)19-30-44(35,22-59-30)63-24(2)51/h9-18,28-30,32-35,37,52-53,58H,19-22H2,1-8H3,(H,48,57)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1
Standard InChI Key: XYIVHMOBMGBFMH-OAGWZNDDSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 890.94 | Molecular Weight (Monoisotopic): 890.3586 | AlogP: 4.12 | #Rotatable Bonds: 11 |
Polar Surface Area: 279.28 | Molecular Species: ACID | HBA: 16 | HBD: 4 |
#RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: -10.23 | CX Basic pKa: | CX LogP: 2.90 | CX LogD: 2.78 |
Aromatic Rings: 2 | Heavy Atoms: 64 | QED Weighted: 0.06 | Np Likeness Score: 1.70 |
1. Uoto K, Mitsui I, Terasawa H, Soga T. (1997) First synthesis and cytotoxic activity of novel docetaxel analogs modified at the C18-position, 7 (23): [10.1016/S0960-894X(97)10128-7] |
Source(1):