N-(5-(tert-butyl)isoxazol-3-yl)-2-(4-(5-(4-(methylsulfonyl)phenyl)-1H-benzo[d]imidazol-1-yl)phenyl)acetamide

ID: ALA4473213

Chembl Id: CHEMBL4473213

PubChem CID: 118559124

Max Phase: Preclinical

Molecular Formula: C29H28N4O4S

Molecular Weight: 528.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc43)cc2)no1

Standard InChI:  InChI=1S/C29H28N4O4S/c1-29(2,3)26-17-27(32-37-26)31-28(34)15-19-5-10-22(11-6-19)33-18-30-24-16-21(9-14-25(24)33)20-7-12-23(13-8-20)38(4,35)36/h5-14,16-18H,15H2,1-4H3,(H,31,32,34)

Standard InChI Key:  LMFNJXLDISVWLF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4473213

   N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetamide

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: 528.63

Molecular Weight (Monoisotopic): 528.1831

AlogP: 5.56

#Rotatable Bonds: 6

Polar Surface Area: 107.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.99

CX Basic pKa: 4.80

CX LogP: 5.12

CX LogD: 5.11

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -1.68

References

1. Moccia M, Frett B, Zhang L, Lakkaniga NR, Briggs DC, Chauhan R, Brescia A, Federico G, Yan W, Santoro M, McDonald NQ, Li HY, Carlomagno F..  (2020)  Bioisosteric Discovery of NPA101.3, a Second-Generation RET/VEGFR2 Inhibitor Optimized for Single-Agent Polypharmacology.,  63  (9): [PMID:32298114] [10.1021/acs.jmedchem.9b01336]

Source

Source(1):

• Scientific Literature