N2-(1H-Benzo[d][1,2,3]triazol-6-yl)-N4-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

ID: ALA4782961

PubChem CID: 118905704

Max Phase: Preclinical

Molecular Formula: C14H12F3N7

Molecular Weight: 335.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cnc(Nc2ccc3nn[nH]c3c2)nc1NC1CC1

Standard InChI:  InChI=1S/C14H12F3N7/c15-14(16,17)9-6-18-13(21-12(9)19-7-1-2-7)20-8-3-4-10-11(5-8)23-24-22-10/h3-7H,1-2H2,(H,22,23,24)(H2,18,19,20,21)

Standard InChI Key:  DSDLGVCAMZDLDO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   26.8586   -2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8574   -2.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5655   -3.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2751   -2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2723   -2.0559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5637   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1508   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1506   -0.8338    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4432   -2.0598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4402   -1.2423    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.1494   -3.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9835   -3.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9848   -4.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2764   -4.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2773   -5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6912   -4.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1488   -4.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7405   -4.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5577   -4.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6996   -5.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9888   -5.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1673   -6.5443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9885   -6.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3174   -5.8668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 21  2  0
 20 16  2  0
 16 13  1  0
 11 17  1  0
 18 17  1  0
 19 18  1  0
 17 19  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4782961

   ---

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: 335.29

Molecular Weight (Monoisotopic): 335.1106

AlogP: 3.08

#Rotatable Bonds: 4

Polar Surface Area: 91.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.96

CX Basic pKa: 4.08

CX LogP: 2.91

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -1.85

References

1. Ren H,Bakas NA,Vamos M,Chaikuad A,Limpert AS,Wimer CD,Brun SN,Lambert LJ,Tautz L,Celeridad M,Sheffler DJ,Knapp S,Shaw RJ,Cosford NDP.  (2020)  Design, Synthesis, and Characterization of an Orally Active Dual-Specific ULK1/2 Autophagy Inhibitor that Synergizes with the PARP Inhibitor Olaparib for the Treatment of Triple-Negative Breast Cancer.,  63  (23): [PMID:33200929] [10.1021/acs.jmedchem.0c00873]

Source

Source(1):

• Scientific Literature