ID: ALA4862057

Max Phase: Preclinical

Molecular Formula: C51H84N4O7S

Molecular Weight: 897.32

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](CCc1cn([C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)nn1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C51H84N4O7S/c1-30(37-10-12-40-47-42(18-22-50(37,40)5)49(4)20-16-36(56)26-33(49)28-44(47)58)7-9-34-29-55(54-53-34)35-15-19-48(3)32(25-35)27-43(57)46-39-13-11-38(51(39,6)21-17-41(46)48)31(2)8-14-45(59)52-23-24-63(60,61)62/h29-33,35-44,46-47,56-58H,7-28H2,1-6H3,(H,52,59)(H,60,61,62)/t30-,31-,32+,33+,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,46+,47+,48+,49+,50-,51-/m1/s1

Standard InChI Key:  JAVOHSUERRODGN-TXGGOJPRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 897.32

Molecular Weight (Monoisotopic): 896.6061

AlogP: 8.43

#Rotatable Bonds: 12

Polar Surface Area: 174.87

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -0.92

CX Basic pKa: 0.46

CX LogP: 5.40

CX LogD: 4.38

Aromatic Rings: 1

Heavy Atoms: 63

QED Weighted: 0.13

Np Likeness Score: 0.71

References

1. Liu Y, Zhang L, Yan H, Wang Z, Sun G, Song X, Zhou Z, Peng B, Yan L, Wu Q, Li W, Qi X..  (2021)  Design of Dimeric Bile Acid Derivatives as Potent and Selective Human NTCP Inhibitors.,  64  (9.0): [PMID:33906348] [10.1021/acs.jmedchem.1c00078]

Source

Source(1):

• Scientific Literature