(S)-(1H-benzo[d]imidazol-2-yl)(p-tolyl)methanol

ID: ALA5072948

PubChem CID: 166630588

Max Phase: Preclinical

Molecular Formula: C15H14N2O

Molecular Weight: 238.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc([C@H](O)c2nc3ccccc3[nH]2)cc1

Standard InChI:  InChI=1S/C15H14N2O/c1-10-6-8-11(9-7-10)14(18)15-16-12-4-2-3-5-13(12)17-15/h2-9,14,18H,1H3,(H,16,17)/t14-/m0/s1

Standard InChI Key:  MTBVDKYCHKBUSK-AWEZNQCLSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    9.1074   -3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1062   -3.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8125   -2.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5211   -3.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5214   -3.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3000   -4.1838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7810   -3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996   -2.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5982   -3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0071   -4.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0066   -2.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5951   -4.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0033   -5.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8213   -5.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2295   -4.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8190   -4.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2311   -6.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  1
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5072948

   ---

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: 238.29

Molecular Weight (Monoisotopic): 238.1106

AlogP: 2.95

#Rotatable Bonds: 2

Polar Surface Area: 48.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.00

CX Basic pKa: 4.60

CX LogP: 3.02

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.72

Np Likeness Score: -0.84

References

1. Rübbelke M, Hamilton J, Binder F, Bauer M, King J, Nar H, Zeeb M..  (2021)  Discovery and Structure-Based Optimization of Fragments Binding the Mixed Lineage Kinase Domain-like Protein Executioner Domain. ,  64  (21.0): [PMID:34672548] [10.1021/acs.jmedchem.1c00686]

Source

Source(1):

• Scientific Literature