Quinium Pancratistatin 4-O-Phosphate

ID: ALA449075

PubChem CID: 49797537

Max Phase: Preclinical

Molecular Formula: C34H40N3O13P

Molecular Weight: 729.68

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Quinium Pancratistatin 4-O-Phosphate | CHEMBL449075|Quinium 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-KSTFCGCWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA449075

   Quinium Pancratistatin 4-O-Phosphate

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: 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: ┄

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