ID: ALA5074633

Max Phase: Preclinical

Molecular Formula: C29H38N4O5S

Molecular Weight: 554.71

Molecule Type: Unknown

Representations

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

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: 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