ID: ALA5204750

PubChem CID: 168294816

Max Phase: Preclinical

Molecular Formula: C56H100BrO4P

Molecular Weight: 868.39

Names and Identifiers

Canonical SMILES:  CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1.[Br-]

Standard InChI:  InChI=1S/C56H100O4P.BrH/c1-8-11-14-17-20-24-37-61(38-25-21-18-15-12-9-2,39-26-22-19-16-13-10-3)40-27-23-28-52(57)59-47-32-34-54(6)46(41-47)29-30-48-49(54)33-35-55(7)50(48)42-51-53(55)45(5)56(60-51)36-31-44(4)43-58-56;/h29,44-45,47-51,53H,8-28,30-43H2,1-7H3;1H/q+1;/p-1/t44-,45+,47+,48-,49+,50+,51+,53+,54+,55+,56-;/m1./s1

Standard InChI Key:  YTLIIHDPNBMJOV-HINSNBLMSA-M

Molfile:  

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M  CHG  2  42   1  67  -1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 868.39

Molecular Weight (Monoisotopic): 867.7354

AlogP: 16.53

#Rotatable Bonds: 27

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 15.62

CX LogD: 15.62

Aromatic Rings: ┄

Heavy Atoms: 61

QED Weighted: 0.04

Np Likeness Score: 1.68

References

1. Wang L, Yao M, Hu Y, Chen C, Jin L, Ma X, Yang H..  (2022)  Synthesis and Antitumor Activity of Diosgenin Hydroxamic Acid and Quaternary Phosphonium Salt Derivatives.,  13  (5.0): [PMID:35586422] [10.1021/acsmedchemlett.1c00581]

Source

Source(1):

• Scientific Literature