BAY_7081

ID: ALA5306577

Max Phase: Preclinical

Molecular Formula: C19H26N4O

Molecular Weight: 326.44

Names and Identifiers

Canonical SMILES:  CCC[C@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2

Standard InChI:  InChI=1S/C19H26N4O/c1-2-3-13-11-21-12-15-16(13)22-18(24)14(10-20)17(15)23-8-6-19(4-5-19)7-9-23/h13,21H,2-9,11-12H2,1H3,(H,22,24)/t13-/m0/s1

Standard InChI Key:  NPPMVTBTTJNVKP-ZDUSSCGKSA-N

Molfile:  

C19H26N4O
     RDKit          2D

 24 27  0  0  1  0  0  0  0  0999 V2000
    5.4963  -11.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771  -10.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760   -9.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940   -9.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9133  -10.4979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144  -11.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -9.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783  -11.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5313  -10.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3300   -9.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9480   -9.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7672  -10.4627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9684  -11.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3504  -11.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5109   -7.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3098   -6.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9278   -6.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7469   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7876  -13.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5516  -13.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7528  -14.6957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3649   -7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1637   -6.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7817   -6.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  4  3  1  0
  5  4  1  0
  1  6  1  0
  6  5  1  0
  2  7  1  0
  2  8  1  0
  8  7  1  0
  9  5  1  0
  9 10  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
  9 14  2  0
 14 13  1  0
 10 15  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 18 11  1  0
 13 19  2  0
 14 20  1  0
 20 21  3  0
 18 22  1  6
 22 23  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5306577

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 326.44

Molecular Weight (Monoisotopic): 326.2107

AlogP: 2.61

#Rotatable Bonds: 3

Polar Surface Area: 71.92

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.05

CX Basic pKa: 9.19

CX LogP: -0.09

CX LogD: -0.20

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.90

Np Likeness Score: -0.09

References

1. SGC Frankfurt.  (2023)  Data for DCP probe BAY-7081,  [10.6019/CHEMBL5303765]

Source

Source(1):

• Donated Chemical Probes - SGC Frankfurt