ID: ALA5172935

Max Phase: Preclinical

Molecular Formula: C26H38N2O7

Molecular Weight: 490.60

Representations

Canonical SMILES:  C[C@@]12CC[C@H]3[C@H](CCC4=C/C(=N\OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@]43C)[C@@H]1CC[C@@H]2O

Standard InChI:  InChI=1S/C26H38N2O7/c1-25-11-9-16(28-35-14-22(30)27-20(24(33)34)6-8-23(31)32)13-15(25)3-4-17-18-5-7-21(29)26(18,2)12-10-19(17)25/h13,17-21,29H,3-12,14H2,1-2H3,(H,27,30)(H,31,32)(H,33,34)/b28-16-/t17-,18+,19+,20+,21+,25-,26-/m1/s1

Standard InChI Key:  BKULYGKWNYMZML-REBOFDGXSA-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: 490.60

Molecular Weight (Monoisotopic): 490.2679

AlogP: 3.12

#Rotatable Bonds: 8

Polar Surface Area: 145.52

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.25

CX Basic pKa: 3.60

CX LogP: 1.51

CX LogD: -4.28

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: 1.16

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