(S)-2-(Cyclopropyl(4-methylpyridin-2-yl)methyl)-5-(1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)-7-((2-methyl-1H-imidazol-1-yl)-methyl)-3,4-dihydroisoquinolin-1(2H)-one

ID: ALA5190717

Chembl Id: CHEMBL5190717

PubChem CID: 153572417

Max Phase: Preclinical

Molecular Formula: C30H31F3N6O

Molecular Weight: 548.61

Names and Identifiers

Canonical SMILES:  CCn1cc(-c2cc(Cn3ccnc3C)cc3c2CCN([C@H](c2cc(C)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1

Standard InChI:  InChI=1S/C30H31F3N6O/c1-4-38-17-25(28(36-38)30(31,32)33)23-14-20(16-37-12-10-34-19(37)3)15-24-22(23)8-11-39(29(24)40)27(21-5-6-21)26-13-18(2)7-9-35-26/h7,9-10,12-15,17,21,27H,4-6,8,11,16H2,1-3H3/t27-/m0/s1

Standard InChI Key:  URNMGEJXPZLHRK-MHZLTWQESA-N

Alternative Forms

1. Parent:

   

   ALA5190717

   ---

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: 548.61

Molecular Weight (Monoisotopic): 548.2511

AlogP: 6.00

#Rotatable Bonds: 7

Polar Surface Area: 68.84

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.04

CX LogP: 5.05

CX LogD: 4.91

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -0.99

References

1. Teuscher KB, Meyers KM, Wei Q, Mills JJ, Tian J, Alvarado J, Sai J, Van Meveren M, South TM, Rietz TA, Zhao B, Moore WJ, Stott GM, Tansey WP, Lee T, Fesik SW..  (2022)  Discovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a Pharmacophore-Based Optimization.,  65  (8.0): [PMID:35436124] [10.1021/acs.jmedchem.2c00195]

Source

Source(1):

• Scientific Literature