1-(3-fluoro-4-(7-(5-methyl-1H-imidazol-2-yl)-1-oxoisoindolin-4-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea

ID: ALA5172091

Chembl Id: CHEMBL5172091

Cas Number: 1370466-81-1

PubChem CID: 66981446

Max Phase: Preclinical

Molecular Formula: C26H19F4N5O2

Molecular Weight: 509.46

Names and Identifiers

Canonical SMILES:  Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3F)c3c2C(=O)NC3)[nH]1

Standard InChI:  InChI=1S/C26H19F4N5O2/c1-13-11-31-23(33-13)19-8-7-17(20-12-32-24(36)22(19)20)18-6-5-16(10-21(18)27)35-25(37)34-15-4-2-3-14(9-15)26(28,29)30/h2-11H,12H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37)

Standard InChI Key:  BOLRZWTVMUHQQU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5172091

   Urea, N-(4-(2,3-dihydro-7-(5-methyl-1H-imidazol-2-yl)-1-oxo-1H-isoindol-4-yl)-3-fluorophenyl)-N'-(3-(trifluoromethyl)phenyl)-

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: 509.46

Molecular Weight (Monoisotopic): 509.1475

AlogP: 6.10

#Rotatable Bonds: 4

Polar Surface Area: 98.91

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.26

CX Basic pKa: 6.54

CX LogP: 4.72

CX LogD: 4.67

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: -0.94

References

1. Ran F, Liu Y, Xu Z, Meng C, Yang D, Qian J, Deng X, Zhang Y, Ling Y..  (2022)  Recent development of BTK-based dual inhibitors in the treatment of cancers.,  233  [PMID:35247756] [10.1016/j.ejmech.2022.114232]

2. Liu XJ, Xu-Liu, Pang XJ, -Ying Yuan X, Yu GX, Li YR, Guan YF, Zhang YB, Song J, Zhang QR, Zhang SY..  (2021)  Progress in the development of small molecular inhibitors of the Bruton's tyrosine kinase (BTK) as a promising cancer therapy.,  47  [PMID:34479103] [10.1016/j.bmc.2021.116358]

Source

Source(1):

• Scientific Literature