ID: ALA4584267

Max Phase: Preclinical

Molecular Formula: C48H49F3N6O10S2

Molecular Weight: 991.08

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@@H]1CN(c2ccc(CO)c(S(C)(=O)=O)c2)CCN1c1ncc(COC(=O)CCCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)c(C(F)(F)F)n1

Standard InChI:  InChI=1S/C48H49F3N6O10S2/c1-27(2)38-24-56(31-10-8-28(25-58)41(20-31)69(3,63)64)17-18-57(38)45-53-23-29(43(55-45)48(49,50)51)26-65-42(61)7-5-4-6-16-52-46(68)54-30-9-13-35-34(19-30)44(62)67-47(35)36-14-11-32(59)21-39(36)66-40-22-33(60)12-15-37(40)47/h8-15,19-23,27,38,58-60H,4-7,16-18,24-26H2,1-3H3,(H2,52,54,68)/t38-/m0/s1

Standard InChI Key:  XWKXPLRWESMPNJ-LHEWISCISA-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: 991.08

Molecular Weight (Monoisotopic): 990.2904

AlogP: 7.31

#Rotatable Bonds: 14

Polar Surface Area: 212.98

Molecular Species: NEUTRAL

HBA: 15

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.72

CX Basic pKa: 3.03

CX LogP: 7.90

CX LogD: 7.88

Aromatic Rings: 5

Heavy Atoms: 69

QED Weighted: 0.04

Np Likeness Score: -0.58

References

1. Zhang Z, Chen H, Chen Z, Ding P, Ju Y, Gu Q, Xu J, Zhou H..  (2019)  Identify liver X receptor β modulator building blocks by developing a fluorescence polarization-based competition assay.,  178  [PMID:31202993] [10.1016/j.ejmech.2019.06.011]

Source

Source(1):

• Scientific Literature