6-methyl-2-((4-methyl-1H-benzo[d]imidazol-1-yl)methyl)pyridin-3-ol

ID: ALA242476

PubChem CID: 44427437

Max Phase: Preclinical

Molecular Formula: C15H15N3O

Molecular Weight: 253.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(O)c(Cn2cnc3c(C)cccc32)n1

Standard InChI:  InChI=1S/C15H15N3O/c1-10-4-3-5-13-15(10)16-9-18(13)8-12-14(19)7-6-11(2)17-12/h3-7,9,19H,8H2,1-2H3

Standard InChI Key:  KQTRZYZJVOQNPS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   20.8621  -19.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5814  -19.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5783  -18.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8601  -18.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1491  -19.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1505  -18.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3630  -18.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8739  -18.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3602  -19.6507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9661  -17.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3941  -16.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2179  -16.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6457  -16.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2489  -15.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4197  -15.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9956  -16.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4705  -16.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1707  -16.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8608  -20.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0
  5  6  2  0
  7 10  1  0
  1  2  2  0
 10 11  1  0
  5  1  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
 13 14  2  0
  3  4  2  0
 14 15  1  0
  6  7  1  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 13 17  1  0
  8  9  2  0
 16 18  1  0
  9  5  1  0
  1 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA242476

   6-Methyl-2-[(4-methylbenzimidazol-1-yl)methyl]pyridin-3-ol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 253.31

Molecular Weight (Monoisotopic): 253.1215

AlogP: 2.80

#Rotatable Bonds: 2

Polar Surface Area: 50.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.84

CX Basic pKa: 6.00

CX LogP: 2.41

CX LogD: 2.39

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: -0.93

References

1. Bonfanti JF, Doublet F, Fortin J, Lacrampe J, Guillemont J, Muller P, Queguiner L, Arnoult E, Gevers T, Janssens P, Szel H, Willebrords R, Timmerman P, Wuyts K, Janssens F, Sommen C, Wigerinck P, Andries K..  (2007)  Selection of a respiratory syncytial virus fusion inhibitor clinical candidate, part 1: improving the pharmacokinetic profile using the structure-property relationship.,  50  (19): [PMID:17722899] [10.1021/jm070143x]

Source

Source(1):

• Scientific Literature