ID: ALA506921
PubChem CID: 49797538
Max Phase: Preclinical
Molecular Formula: C34H40N3O13P
Molecular Weight: 729.68
Molecule Type: Small molecule
Associated Items:
Synonyms: Quinidium Pancratistatin 4-O-Phosphate | CHEMBL506921|Quinidium Pancratistatin 4-O-Phosphate
Canonical SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O=C1N[C@H]2[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2c2cc3c(c(O)c21)OCO3
Standard InChI: InChI=1S/C20H24N2O2.C14H16NO11P/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;16-8-5-3-1-4-12(25-2-24-4)9(17)6(3)14(20)15-7(5)13(11(19)10(8)18)26-27(21,22)23/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1,5,7-8,10-11,13,16-19H,2H2,(H,15,20)(H2,21,22,23)/t13-,14-,19+,20-;5-,7-,8-,10+,11-,13+/m01/s1
Standard InChI Key: XKPRZTFGAMRRCK-DHMYISLASA-N
Molfile:
RDKit 2D
56 62 0 0 0 0 0 0 0 0999 V2000
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1.7002 -16.2052 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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2.2247 -16.8895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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39 52 1 6
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 729.68 | Molecular Weight (Monoisotopic): 729.2299 | AlogP: ┄ | #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: ┄ |
| 1. Pettit GR, Melody N, Herald DL.. (2004) Antineoplastic agents. 511. Direct phosphorylation of phenpanstatin and pancratistatin., 67 (3): [PMID:15043403] [10.1021/np030299+] |
Source(1):