(R)-1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-2-methyl-N-(3-methyl-1H-pyrazol-5-yl)-1H-benzo[d]imidazol-6-amine

ID: ALA5282343

Chembl Id: CHEMBL5282343

Max Phase: Preclinical

Molecular Formula: C21H20FN5

Molecular Weight: 361.42

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2ccc3nc(C)n([C@@H]4CCc5ccc(F)cc54)c3c2)[nH]n1

Standard InChI:  InChI=1S/C21H20FN5/c1-12-9-21(26-25-12)24-16-6-7-18-20(11-16)27(13(2)23-18)19-8-4-14-3-5-15(22)10-17(14)19/h3,5-7,9-11,19H,4,8H2,1-2H3,(H2,24,25,26)/t19-/m1/s1

Standard InChI Key:  UVLUWTAFWTTZGT-LJQANCHMSA-N

Alternative Forms

1. Parent:

   

   ALA5282343

   ---

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: 361.42

Molecular Weight (Monoisotopic): 361.1703

AlogP: 4.79

#Rotatable Bonds: 3

Polar Surface Area: 58.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.39

CX LogP: 3.98

CX LogD: 3.94

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -1.56

References

1. Xu P, Shen P, Yu B, Xu X, Ge R, Cheng X, Chen Q, Bian J, Li Z, Wang J..  (2020)  Janus kinases (JAKs): The efficient therapeutic targets for autoimmune diseases and myeloproliferative disorders.,  192  [PMID:32120325] [10.1016/j.ejmech.2020.112155]

Source

Source(1):

• Scientific Literature