(1R,3S,4R)-4-((3aR,9bR)-8-fluoro-7-(perfluoropropan-2-yl)-9b-(phenylsulfonyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole-3-carbonyl)-3-methylcyclohexanecarboxylic acid

ID: ALA4763134

Chembl Id: CHEMBL4763134

PubChem CID: 146257125

Max Phase: Preclinical

Molecular Formula: C30H29F8NO5S

Molecular Weight: 667.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12

Standard InChI:  InChI=1S/C30H29F8NO5S/c1-16-13-18(26(41)42)7-9-20(16)25(40)39-12-11-27(45(43,44)19-5-3-2-4-6-19)21-15-23(31)22(14-17(21)8-10-24(27)39)28(32,29(33,34)35)30(36,37)38/h2-6,14-16,18,20,24H,7-13H2,1H3,(H,41,42)/t16-,18+,20+,24+,27+/m0/s1

Standard InChI Key:  ZRBKKZYWZRWOFL-GSDLGJSISA-N

Alternative Forms

1. Parent:

   

   ALA4763134

   ---

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

Calculated Properties

Molecular Weight: 667.62

Molecular Weight (Monoisotopic): 667.1639

AlogP: 6.47

#Rotatable Bonds: 5

Polar Surface Area: 91.75

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.06

CX Basic pKa: 0.49

CX LogP: 6.44

CX LogD: 3.32

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.37

Np Likeness Score: 0.01

References

1. Shi Q,Xiao Z,Yang MG,Marcoux D,Cherney RJ,Yip S,Li P,Wu DR,Weigelt CA,Sack J,Khan J,Ruzanov M,Wang J,Yarde M,Ellen Cvijic M,Li S,Shuster DJ,Xie J,Sherry T,Obermeier M,Fura A,Stefanski K,Cornelius G,Chacko S,Shu YZ,Khandelwal P,Hynes J,Tino JA,Salter-Cid L,Denton R,Zhao Q,Dhar TGM.  (2020)  Tricyclic sulfones as potent, selective and efficacious RORγt inverse agonists - Exploring C6 and C8 SAR using late-stage functionalization.,  30  (23): [PMID:32882417] [10.1016/j.bmcl.2020.127521]

Source

Source(1):

• Scientific Literature