TCMDC-125086

ID: ALA532504

Cas Number: 727392-25-8

PubChem CID: 666009

Max Phase: Preclinical

Molecular Formula: C20H29N7O

Molecular Weight: 383.50

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-125086 | TCMDC-125086 | TCMDC-125086|SMR000047283|MLS000084046|4,8-dimethyl-N-[3-(3-morpholin-4-ylpropyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]quinazolin-2-amine|727392-25-8|CHEMBL532504|cid_666009|REGID_for_CID_666009|BDBM48124|HMS1619J06|HMS2387F18|HMS3431A21|AKOS000629117|AKOS005502771|(4,8-dimethylquinazolin-2-yl)-[3-(3-morpholinopropyl)-2,4-dihydro-1H-s-triazin-6-yl]amine|4,8-dimethyl-N-[3-[3-(4-morpholinyl)propyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-2-quinazolinamine|4,8-dimethyl-N-[5-(3Show More⌵

Canonical SMILES:  Cc1nc(NC2=NCN(CCCN3CCOCC3)CN2)nc2c(C)cccc12

Standard InChI:  InChI=1S/C20H29N7O/c1-15-5-3-6-17-16(2)23-20(24-18(15)17)25-19-21-13-27(14-22-19)8-4-7-26-9-11-28-12-10-26/h3,5-6H,4,7-14H2,1-2H3,(H2,21,22,23,24,25)

Standard InChI Key:  KUXGPKHPAUIQQQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.8617   -8.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -9.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938   -9.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938  -10.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617  -11.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309  -10.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976  -11.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975  -12.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686  -10.6650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673   -9.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332   -9.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329   -8.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047   -7.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2044   -6.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412   -6.1540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3453   -5.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813   -4.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4854   -3.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214   -3.1469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -3.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -3.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845   -2.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284   -2.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4693   -6.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607   -7.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -9.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296   -9.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 28  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 28  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 26  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 24  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 15 25  1  0
 25 26  1  0
 10 27  2  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA532504

   4,8-dimethyl-N-[3-(3-morpholin-4-ylpropyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]quinazolin-2-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 383.50

Molecular Weight (Monoisotopic): 383.2434

AlogP: 1.56

#Rotatable Bonds: 5

Polar Surface Area: 77.91

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.11

CX LogP: 2.15

CX LogD: 1.97

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.81

Np Likeness Score: -1.47

References

1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF..  (2010)  Thousands of chemical starting points for antimalarial lead identification.,  465  (7296): [PMID:20485427] [10.1038/nature09107]

2. PubChem BioAssay data set, 

3. St. Jude Leishmania screening dataset.,  [10.6019/CHEMBL3433997]

Source

Source(3):

• GSK Malaria Screening
• PubChem BioAssays
• St Jude Leishmania Screening