2-(5-ethylsulfonyl-2-pyridyl)-N-[(7S)-7-isopropyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]acetamide

ID: ALA5288854

Chembl Id: CHEMBL5288854

Max Phase: Preclinical

Molecular Formula: C27H35F3N4O3S

Molecular Weight: 552.66

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc3c(c2)CN(C[C@H]2CC[C@H](C(F)(F)F)CC2)[C@H]3C(C)C)nc1

Standard InChI:  InChI=1S/C27H35F3N4O3S/c1-4-38(36,37)23-10-9-21(31-14-23)12-24(35)33-22-11-19-16-34(26(17(2)3)25(19)32-13-22)15-18-5-7-20(8-6-18)27(28,29)30/h9-11,13-14,17-18,20,26H,4-8,12,15-16H2,1-3H3,(H,33,35)/t18-,20-,26-/m0/s1

Standard InChI Key:  KEKCGMLTBGENHB-GCOVDLRRSA-N

Alternative Forms

1. Parent:

   

   ALA5288854

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 552.66

Molecular Weight (Monoisotopic): 552.2382

AlogP: 5.33

#Rotatable Bonds: 8

Polar Surface Area: 92.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.20

CX Basic pKa: 7.93

CX LogP: 4.25

CX LogD: 3.61

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.48

Np Likeness Score: -1.31

References

1. Sun N, Xie Q, Dang Y, Wang Y..  (2021)  Agonist Lock Touched and Untouched Retinoic Acid Receptor-Related Orphan Receptor-γt (RORγt) Inverse Agonists: Classification Based on the Molecular Mechanisms of Action.,  64  (15.0): [PMID:34264059] [10.1021/acs.jmedchem.0c02178]

Source

Source(1):

• Scientific Literature