Morpholinium Pancratistatin 4-O-Phosphate

ID: ALA476916

PubChem CID: 49797535

Max Phase: Preclinical

Molecular Formula: C18H25N2O12P

Molecular Weight: 492.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C1COCCN1.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/C14H16NO11P.C4H9NO/c16-8-5-3-1-4-12(25-2-24-4)9(17)6(3)14(20)15-7(5)13(11(19)10(8)18)26-27(21,22)23;1-3-6-4-2-5-1/h1,5,7-8,10-11,13,16-19H,2H2,(H,15,20)(H2,21,22,23);5H,1-4H2/t5-,7-,8-,10+,11-,13+;/m1./s1

Standard InChI Key:  MWFBJBIKWLNCBZ-FKJAIBLQSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA476916

   [(1R,2S,3R,4S,4aR,11bR)-1,2,3,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl] dihydrogen phosphate;morpholine

Molecule Features

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

Calculated Properties

Molecular Weight: 492.37

Molecular Weight (Monoisotopic): 492.1145

AlogP: ┄

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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: ┄

References

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

Source(1):

• Scientific Literature