(8-((1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-3-(methylsulfonyl)-5,11-dihydro-6H-benzo[b]pyrido[2,3-e][1,4]diazepin-6-yl)(trans-4-isopropoxycyclohexyl)methanone

ID: ALA5074633

Chembl Id: CHEMBL5074633

PubChem CID: 166636548

Max Phase: Preclinical

Molecular Formula: C29H38N4O5S

Molecular Weight: 554.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cc(S(C)(=O)=O)cnc3Nc3ccc(N4CC5CCC4CO5)cc32)CC1

Standard InChI:  InChI=1S/C29H38N4O5S/c1-18(2)38-23-8-4-19(5-9-23)29(34)33-15-20-12-25(39(3,35)36)14-30-28(20)31-26-11-7-21(13-27(26)33)32-16-24-10-6-22(32)17-37-24/h7,11-14,18-19,22-24H,4-6,8-10,15-17H2,1-3H3,(H,30,31)/t19-,22?,23-,24?

Standard InChI Key:  SXAQTJPWGFWVIQ-SRVRYNIDSA-N

Alternative Forms

1. Parent:

   

   ALA5074633

   ---

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: 554.71

Molecular Weight (Monoisotopic): 554.2563

AlogP: 4.43

#Rotatable Bonds: 5

Polar Surface Area: 101.07

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.79

CX Basic pKa: 1.90

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.58

Np Likeness Score: -0.51

References

1. Huang C, Fischer C, Machacek MR, Bogen S, Biftu T, Huang X, Reutershan MH, Otte R, Hong Q, Wu Z, Yu Y, Park M, Chen L, Biju P, Knemeyer I, Lu P, Kochansky CJ, Hicks MB, Liu Y, Helmy R, Fradera X, Donofrio A, Close J, Maddess ML, White C, Sloman DL, Sciammetta N, Lu J, Gibeau C, Simov V, Zhang H, Fuller P, Witter D..  (2022)  Diminishing GSH-Adduct Formation of Tricyclic Diazepine-based Mutant IDH1 Inhibitors.,  13  (4.0): [PMID:35450359] [10.1021/acsmedchemlett.2c00089]

Source

Source(1):

• Scientific Literature