1-(3-(aminomethyl)phenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine

ID: ALA1625056

PubChem CID: 3929273

Max Phase: Preclinical

Molecular Formula: C12H18N6

Molecular Weight: 246.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)N=C(N)N=C(N)N1c1cccc(CN)c1

Standard InChI:  InChI=1S/C12H18N6/c1-12(2)17-10(14)16-11(15)18(12)9-5-3-4-8(6-9)7-13/h3-6H,7,13H2,1-2H3,(H4,14,15,16,17)

Standard InChI Key:  DNFUQKCUXOHAIO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0179   -0.0809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4468   -0.0809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034   -1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1613   -1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -0.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0179   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4468   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1197    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2  7  1  0
  2 10  2  0
  3  9  2  0
  3 10  1  0
  4  9  1  0
  5 10  1  0
  6 18  1  0
  7 13  1  0
  7 14  1  0
  8 11  1  0
  8 12  2  0
 11 15  2  0
 12 16  1  0
 15 17  1  0
 15 18  1  0
 16 17  2  0
M  END

Alternative Forms

1. Alternative Forms:

   

   ALA1625056

   1-[3-(Aminomethyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;ethanesulfonic acid

2. Parent:

   

   ALA1625056

   1-[3-(Aminomethyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

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: 246.32

Molecular Weight (Monoisotopic): 246.1593

AlogP: 0.33

#Rotatable Bonds: 2

Polar Surface Area: 106.02

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.15

CX LogP: 0.22

CX LogD: -2.54

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.70

Np Likeness Score: -0.34

References

1. Srinivasan B, Tonddast-Navaei S, Skolnick J..  (2015)  Ligand binding studies, preliminary structure-activity relationship and detailed mechanistic characterization of 1-phenyl-6,6-dimethyl-1,3,5-triazine-2,4-diamine derivatives as inhibitors of Escherichia coli dihydrofolate reductase.,  103  [PMID:26414808] [10.1016/j.ejmech.2015.08.021]

2. Coderch C, Díaz de Cerio M, Zapico JM, Peláez R, Larrayoz IM, Ramos A, Martínez A, de Pascual-Teresa B..  (2017)  In silico identification and in vivo characterization of small molecule therapeutic hypothermia mimetics.,  25  (24): [PMID:29137939] [10.1016/j.bmc.2017.10.039]

Source

Source(1):

• Scientific Literature