ID: ALA5209277

Max Phase: Preclinical

Molecular Formula: C26H40N2O6

Molecular Weight: 476.61

Representations

Canonical SMILES:  CC(O)[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)CC1)C(=O)O

Standard InChI:  InChI=1S/C26H40N2O6/c1-15(29)22(23(31)32)27-21(30)14-34-28-17-7-10-24(2)16(13-17)5-6-18-19(24)8-11-25(3)20(18)9-12-26(25,4)33/h13,15,18-20,22,29,33H,5-12,14H2,1-4H3,(H,27,30)(H,31,32)/b28-17-/t15?,18-,19-,20-,22-,24-,25-,26-/m0/s1

Standard InChI Key:  BUWAVRAWKGFIAX-PASQJINRSA-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: 476.61

Molecular Weight (Monoisotopic): 476.2886

AlogP: 3.02

#Rotatable Bonds: 6

Polar Surface Area: 128.45

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.19

CX Basic pKa: 3.85

CX LogP: 1.59

CX LogD: -1.03

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: 0.91

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