8-Cyclopropyl-2-methyl-9H-pyrimido[4,5-b]indole

ID: ALA4855768

PubChem CID: 164617993

Max Phase: Preclinical

Molecular Formula: C14H13N3

Molecular Weight: 223.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cnc2[nH]c3c(C4CC4)cccc3c2n1

Standard InChI:  InChI=1S/C14H13N3/c1-8-7-15-14-13(16-8)11-4-2-3-10(9-5-6-9)12(11)17-14/h2-4,7,9H,5-6H2,1H3,(H,15,17)

Standard InChI Key:  IDHISQQOABKUKS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 20  0  0  0  0  0  0  0  0999 V2000
   16.4332   -3.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4321   -4.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1401   -4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1383   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8469   -3.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8517   -4.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6240   -3.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1091   -3.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6288   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9624   -5.1819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7761   -5.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2551   -4.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9188   -3.8560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1302   -2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5367   -1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7195   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1114   -6.0110    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  9  1  0
  8  7  1  0
  7  5  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 15 14  1  0
 16 15  1  0
 14 16  1  0
  4 14  1  0
 11 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4855768

   ---

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: 223.28

Molecular Weight (Monoisotopic): 223.1109

AlogP: 3.30

#Rotatable Bonds: 1

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: 13.07

CX Basic pKa: 0.40

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: -0.71

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