ID: ALA4442516

Max Phase: Preclinical

Molecular Formula: C53H72BrO4P

Molecular Weight: 804.13

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)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.[Br-]

Standard InChI:  InChI=1S/C53H71O4P.BrH/c1-36(2)42-28-31-53(48(55)56)33-32-51(7)43(46(42)53)26-27-45-50(6)35-38(47(57-37(3)54)49(4,5)44(50)29-30-52(45,51)8)19-18-34-58(39-20-12-9-13-21-39,40-22-14-10-15-23-40)41-24-16-11-17-25-41;/h9-17,20-25,36,38,42-47H,18-19,26-35H2,1-8H3;1H/t38?,42-,43+,44-,45+,46+,47-,50-,51+,52+,53-;/m0./s1

Standard InChI Key:  SCPMSCDROLMTAM-IOCNGUGESA-N

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: 804.13

Molecular Weight (Monoisotopic): 803.5163

AlogP: 11.74

#Rotatable Bonds: 10

Polar Surface Area: 63.60

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.77

CX Basic pKa:

CX LogP: 12.39

CX LogD: 9.82

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.16

Np Likeness Score: 1.85

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