(S)-(1H-benzo[d]imidazol-2-yl)(4-isopropylphenyl)methanol

ID: ALA5070147

PubChem CID: 156599553

Max Phase: Preclinical

Molecular Formula: C17H18N2O

Molecular Weight: 266.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc([C@H](O)c2nc3ccccc3[nH]2)cc1

Standard InChI:  InChI=1S/C17H18N2O/c1-11(2)12-7-9-13(10-8-12)16(20)17-18-14-5-3-4-6-15(14)19-17/h3-11,16,20H,1-2H3,(H,18,19)/t16-/m0/s1

Standard InChI Key:  ALKXKMROLUPKRL-INIZCTEOSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   17.1596   -3.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1585   -3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8665   -4.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8647   -2.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5733   -3.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5736   -3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3522   -4.1136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8333   -3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3518   -2.7891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6505   -3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0593   -4.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0588   -2.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6473   -4.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0555   -5.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8735   -5.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2817   -4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8712   -4.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2833   -6.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8759   -6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1005   -6.2756    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
 18 19  1  0
 18 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5070147

   ---

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: 266.34

Molecular Weight (Monoisotopic): 266.1419

AlogP: 3.77

#Rotatable Bonds: 3

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: 3.75

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -0.67

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