ID: ALA4748480

Max Phase: Preclinical

Molecular Formula: C30H33N3O6S

Molecular Weight: 563.68

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1cccc(Nc2ccc(CO)c(S(C)(=O)=O)c2)c1

Standard InChI:  InChI=1S/C30H33N3O6S/c1-29(2,3)39-28(36)33-15-14-30(23-10-5-6-11-24(23)32-27(30)35)26(33)19-8-7-9-21(16-19)31-22-13-12-20(18-34)25(17-22)40(4,37)38/h5-13,16-17,26,31,34H,14-15,18H2,1-4H3,(H,32,35)/t26-,30-/m0/s1

Standard InChI Key:  YIKYKYFYFWNCSE-YZNIXAGQSA-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: 563.68

Molecular Weight (Monoisotopic): 563.2090

AlogP: 4.90

#Rotatable Bonds: 5

Polar Surface Area: 125.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.13

CX Basic pKa:

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.40

Np Likeness Score: -0.25

References

1. Chen H,Chen Z,Zhang Z,Li Y,Zhang S,Jiang F,Wei J,Ding P,Zhou H,Gu Q,Xu J.  (2020)  Discovery of new LXRβ agonists as glioblastoma inhibitors.,  194  [PMID:32248003] [10.1016/j.ejmech.2020.112240]

2. Thakur A, Faujdar C, Sharma R, Sharma S, Malik B, Nepali K, Liou JP..  (2022)  Glioblastoma: Current Status, Emerging Targets, and Recent Advances.,  65  (13.0): [PMID:35786935] [10.1021/acs.jmedchem.1c01946]

Source

Source(1):

• Scientific Literature