N-(2-isopropyl-1-methyl-1H-benzo[d]imidazol-5-yl)-3-(1H-tetrazol-1-yl)propanamide

ID: ALA4867442

PubChem CID: 125433275

Max Phase: Preclinical

Molecular Formula: C15H19N7O

Molecular Weight: 313.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1nc2cc(NC(=O)CCn3cnnn3)ccc2n1C

Standard InChI:  InChI=1S/C15H19N7O/c1-10(2)15-18-12-8-11(4-5-13(12)21(15)3)17-14(23)6-7-22-9-16-19-20-22/h4-5,8-10H,6-7H2,1-3H3,(H,17,23)

Standard InChI Key:  HJXVTHXFJFOVIW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.9067  -10.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056  -11.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6203  -12.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6185  -10.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921  -10.5873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778  -11.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633  -10.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780  -11.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489  -11.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344  -10.5880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471   -9.7690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401   -9.5976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278  -10.3122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800  -10.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3340  -10.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3388  -11.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1262  -12.0732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6081  -11.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1184  -10.7361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3857  -12.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4331  -11.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8498  -12.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8413  -10.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 16  2  0
 15  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 17 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4867442

   ---

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: 313.37

Molecular Weight (Monoisotopic): 313.1651

AlogP: 1.71

#Rotatable Bonds: 5

Polar Surface Area: 90.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.59

CX Basic pKa: 5.72

CX LogP: 1.38

CX LogD: 1.37

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -2.65

References

1. Richardson NL, O'Malley LJ, Weissberger D, Tumber A, Schofield CJ, Griffith R, Jones NM, Hunter L..  (2021)  Discovery of neuroprotective agents that inhibit human prolyl hydroxylase PHD2.,  38  [PMID:33862469] [10.1016/j.bmc.2021.116115]

Source

Source(1):

• Scientific Literature