ID: ALA4572117

Max Phase: Preclinical

Molecular Formula: C54H74BrO4P

Molecular Weight: 818.16

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@]12CC[C@@H](C(C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC(CCC[P+](c5ccccc5)(c5ccccc5)c5ccccc5)[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.[Br-]

Standard InChI:  InChI=1S/C54H74O4P.BrH/c1-37(2)43-29-32-54(49(56)57-9)34-33-52(7)44(47(43)54)27-28-46-51(6)36-39(48(58-38(3)55)50(4,5)45(51)30-31-53(46,52)8)20-19-35-59(40-21-13-10-14-22-40,41-23-15-11-16-24-41)42-25-17-12-18-26-42;/h10-18,21-26,37,39,43-48H,19-20,27-36H2,1-9H3;1H/q+1;/p-1/t39?,43-,44+,45-,46+,47+,48-,51-,52+,53+,54-;/m0./s1

Standard InChI Key:  WFSNEEUIRLTNLP-ATAVLCDHSA-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: 818.16

Molecular Weight (Monoisotopic): 817.5319

AlogP: 11.83

#Rotatable Bonds: 10

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: 12.54

CX LogD: 12.54

Aromatic Rings: 3

Heavy Atoms: 59

QED Weighted: 0.15

Np Likeness Score: 1.81

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