5-bromo-2-methyl-6-propyl-7H-pyrrolo[2,3-d]pyrimidine

ID: ALA4870403

PubChem CID: 156024951

Max Phase: Preclinical

Molecular Formula: C10H12BrN3

Molecular Weight: 254.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1[nH]c2nc(C)ncc2c1Br

Standard InChI:  InChI=1S/C10H12BrN3/c1-3-4-8-9(11)7-5-12-6(2)13-10(7)14-8/h5H,3-4H2,1-2H3,(H,12,13,14)

Standard InChI Key:  YMPZAUCKCQGIBE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   17.9982  -21.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7130  -21.6078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4295  -21.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4266  -20.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9993  -20.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7070  -19.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5310  -19.1508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7142  -19.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3858  -19.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1446  -21.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2967  -18.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7042  -17.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2866  -16.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5800  -19.9998    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  6  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  3 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
  9 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4870403

   ---

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: 254.13

Molecular Weight (Monoisotopic): 253.0215

AlogP: 2.98

#Rotatable Bonds: 2

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.21

CX Basic pKa: 5.22

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.89

Np Likeness Score: -0.69

References

1. Akaki T, Bessho Y, Ito T, Fujioka S, Ubukata M, Mori G, Yamanaka K, Orita T, Doi S, Iwanaga T, Ikegashira K, Hantani Y, Nakanishi I, Adachi T..  (2021)  Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases.,  44  [PMID:34274549] [10.1016/j.bmc.2021.116283]

Source

Source(1):

• Scientific Literature