ID: ALA449075

Max Phase: Preclinical

Molecular Formula: C34H40N3O13P

Molecular Weight: 729.68

Molecule Type: Small molecule

Representations

Synonyms (1): Quinium Pancratistatin 4-O-Phosphate
Synonyms from Alternative Forms(1):

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

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

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