ID: ALA5195524

Max Phase: Preclinical

Molecular Formula: C34H54O5

Molecular Weight: 542.80

Representations

Canonical SMILES:  C=C(CO)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C34H54O5/c1-21(19-35)24-11-16-34(20-38-22(2)36)18-17-32(7)25(29(24)34)9-10-27-31(6)14-13-28(39-23(3)37)30(4,5)26(31)12-15-33(27,32)8/h24-29,35H,1,9-20H2,2-8H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1

Standard InChI Key:  PYMPFVLMNCPYQB-MQXQNARFSA-N

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

Properties

Molecular Weight: 542.80

Molecular Weight (Monoisotopic): 542.3971

AlogP: 7.11

#Rotatable Bonds: 5

Polar Surface Area: 72.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.77

CX LogD: 5.77

Aromatic Rings: 0

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: 3.07

References

1. Chen S, Zhang L, Chen Y, Fu L..  (2022)  Inhibiting Sodium Taurocholate Cotransporting Polypeptide in HBV-Related Diseases: From Biological Function to Therapeutic Potential.,  65  (19.0): [PMID:36111355] [10.1021/acs.jmedchem.2c01097]

Source

Source(1):

• Scientific Literature