2-((hydroxy((R)-3-((8-((3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylvinyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl)octanoyl)oxy)-2-(propionyloxy)propoxy)phosphoryl)oxy)-N,N,N-trimethylethan-1-aminium

ID: ALA5272388

Chembl Id: CHEMBL5272388

Max Phase: Preclinical

Molecular Formula: C41H59NO9P+

Molecular Weight: 740.90

Names and Identifiers

Canonical SMILES:  C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC)=C2c1ccccc1

Standard InChI:  InChI=1S/C41H58NO9P/c1-6-38(44)51-35(30-50-52(46,47)49-27-26-42(3,4)5)29-48-39(45)23-17-9-7-8-12-22-34-28-36-37(43)24-25-41(36,31(2)32-18-13-10-14-19-32)40(34)33-20-15-11-16-21-33/h10-11,13-16,18-21,35-37,43H,2,6-9,12,17,22-30H2,1,3-5H3/p+1/t35-,36+,37-,41+/m1/s1

Standard InChI Key:  OTUSFJFTQLHFPS-HHSGCNHTSA-O

Alternative Forms

1. Parent:

   

   ALA5272388

   ---

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: 740.90

Molecular Weight (Monoisotopic): 740.3922

AlogP: 7.75

#Rotatable Bonds: 22

Polar Surface Area: 128.59

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.86

CX Basic pKa: ┄

CX LogP: 2.69

CX LogD: 4.72

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.05

Np Likeness Score: 1.14

References

1. Lang A, Isigkeit L, Schubert-Zsilavecz M, Merk D..  (2021)  The Medicinal Chemistry and Therapeutic Potential of LRH-1 Modulators.,  64  (23.0): [PMID:34839661] [10.1021/acs.jmedchem.1c01663]

Source

Source(1):

• Scientific Literature