ID: ALA4470761

Max Phase: Preclinical

Molecular Formula: C60H78IO4P

Molecular Weight: 894.25

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)O[C@H]1C(CCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.[I-]

Standard InChI:  InChI=1S/C60H78O4P.HI/c1-42(2)49-33-36-60(55(62)63-41-44-22-13-9-14-23-44)38-37-58(7)50(53(49)60)31-32-52-57(6)40-45(54(64-43(3)61)56(4,5)51(57)34-35-59(52,58)8)24-21-39-65(46-25-15-10-16-26-46,47-27-17-11-18-28-47)48-29-19-12-20-30-48;/h9-20,22-23,25-30,42,45,49-54H,21,24,31-41H2,1-8H3;1H/q+1;/p-1/t45?,49-,50+,51-,52+,53+,54-,57-,58+,59+,60-;/m0./s1

Standard InChI Key:  ZATHJCXEMCTVDR-RJGHJRNXSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 894.25

Molecular Weight (Monoisotopic): 893.5632

AlogP: 13.40

#Rotatable Bonds: 12

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 14.26

CX LogD: 14.26

Aromatic Rings: 4

Heavy Atoms: 65

QED Weighted: 0.11

Np Likeness Score: 1.60

References

1. Hodon J, Borkova L, Pokorny J, Kazakova A, Urban M..  (2019)  Design and synthesis of pentacyclic triterpene conjugates and their use in medicinal research.,  182  [PMID:31499360] [10.1016/j.ejmech.2019.111653]

Source

Source(1):

• Scientific Literature