6-[3-methyl-5-(m-tolyl)imidazol-4-yl]imidazo[1,2-a]pyridine

ID: ALA4534989

PubChem CID: 122510766

Max Phase: Preclinical

Molecular Formula: C18H16N4

Molecular Weight: 288.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2ncn(C)c2-c2ccc3nccn3c2)c1

Standard InChI:  InChI=1S/C18H16N4/c1-13-4-3-5-14(10-13)17-18(21(2)12-20-17)15-6-7-16-19-8-9-22(16)11-15/h3-12H,1-2H3

Standard InChI Key:  KTXPOBFCSXNKQI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.3952   -4.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   -4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -3.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934   -2.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -4.0841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884   -3.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -3.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -3.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -4.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092   -4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960   -5.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956   -5.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1031   -4.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5552   -4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238   -3.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020   -3.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708   -2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823   -2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172   -2.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4477   -2.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -5.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  2 10  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 14 15  1  0
 17 21  1  0
 11 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4534989

   ---

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: 288.35

Molecular Weight (Monoisotopic): 288.1375

AlogP: 3.71

#Rotatable Bonds: 2

Polar Surface Area: 35.12

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.29

CX LogP: 2.98

CX LogD: 2.95

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -1.75

References

1. Velaparthi U, Darne CP, Warrier J, Liu P, Rahaman H, Augustine-Rauch K, Parrish K, Yang Z, Swanson J, Brown J, Dhar G, Anandam A, Holenarsipur VK, Palanisamy K, Wautlet BS, Fereshteh MP, Lippy J, Tebben AJ, Sheriff S, Ruzanov M, Yan C, Gupta A, Gupta AK, Vetrichelvan M, Mathur A, Gelman M, Singh R, Kinsella T, Murtaza A, Fargnoli J, Vite G, Borzilleri RM..  (2020)  Discovery of BMS-986260, a Potent, Selective, and Orally Bioavailable TGFβR1 Inhibitor as an Immuno-oncology Agent.,  11  (2): [PMID:32071685] [10.1021/acsmedchemlett.9b00552]

Source

Source(1):

• Scientific Literature