(8-((1R,3r,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-5,11-dihydro-6H-benzo[b]pyrido[2,3-e][1,4]diazepin-6-yl)(1-(2,2,2-trifluoroethyl)piperidin-4-yl)methanone

ID: ALA5081040

Chembl Id: CHEMBL5081040

PubChem CID: 166628571

Max Phase: Preclinical

Molecular Formula: C28H34F3N5O2

Molecular Weight: 529.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC1C[C@H]2CC[C@@H](C1)N2c1ccc2c(c1)N(C(=O)C1CCN(CC(F)(F)F)CC1)Cc1cccnc1N2

Standard InChI:  InChI=1S/C28H34F3N5O2/c1-38-23-13-20-4-5-21(14-23)36(20)22-6-7-24-25(15-22)35(16-19-3-2-10-32-26(19)33-24)27(37)18-8-11-34(12-9-18)17-28(29,30)31/h2-3,6-7,10,15,18,20-21,23H,4-5,8-9,11-14,16-17H2,1H3,(H,32,33)/t20-,21+,23?

Standard InChI Key:  BMDJNAPPGWIZBB-TYABSZSSSA-N

Alternative Forms

1. Parent:

   

   ALA5081040

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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: 529.61

Molecular Weight (Monoisotopic): 529.2665

AlogP: 5.09

#Rotatable Bonds: 4

Polar Surface Area: 60.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.76

CX Basic pKa: 6.52

CX LogP: 3.68

CX LogD: 3.67

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.60

Np Likeness Score: -0.76

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