ID: ALA4798580

Max Phase: Preclinical

Molecular Formula: C27H34N2O6S

Molecular Weight: 514.64

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12C(=O)N(c1ccc(CO)c(S(C)(=O)=O)c1)c1ccccc12

Standard InChI:  InChI=1S/C27H34N2O6S/c1-17(2)23-27(13-14-28(23)25(32)35-26(3,4)5)20-9-7-8-10-21(20)29(24(27)31)19-12-11-18(16-30)22(15-19)36(6,33)34/h7-12,15,17,23,30H,13-14,16H2,1-6H3/t23-,27-/m0/s1

Standard InChI Key:  VCFFLIPNRBBEPI-HOFKKMOUSA-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: 514.64

Molecular Weight (Monoisotopic): 514.2138

AlogP: 4.16

#Rotatable Bonds: 4

Polar Surface Area: 104.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.66

Np Likeness Score: -0.26

References

1. Chen Z,Chen H,Zhang Z,Ding P,Yan X,Li Y,Zhang S,Gu Q,Zhou H,Xu J.  (2020)  Discovery of novel liver X receptor inverse agonists as lipogenesis inhibitors.,  206  [PMID:32961480] [10.1016/j.ejmech.2020.112793]

Source

Source(1):

• Scientific Literature