ID: ALA2269428

Max Phase: Preclinical

Molecular Formula: C11H12N4

Molecular Weight: 200.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ncnc(NCc2ccccc2)n1

Standard InChI:  InChI=1S/C11H12N4/c1-9-13-8-14-11(15-9)12-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,12,13,14,15)

Standard InChI Key:  QDHCVVWEPHTOFZ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 200.25

Molecular Weight (Monoisotopic): 200.1062

AlogP: 1.79

#Rotatable Bonds: 3

Polar Surface Area: 50.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.09

CX LogP: 2.18

CX LogD: 2.18

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.82

Np Likeness Score: -1.32

References

1. KUBOYAMA N, KOIZUMI K, OHKI A, OHKI S, KOHNO H, WAKABAYASHI K.  (1999)  Photosynthetic Electron Transport Inhibitory Activity of 2-Aralkylamino-4-methyl-6-trifluoromethyl-1, 3, 5-triazine Derivatives,  24  (2): [10.1584/jpestics.24.138]

2. KUBOYAMA N, KOIZUMI K, OHKI S, WAKABAYASHI K.  (1998)  Synthesis and Herbicidal Activity of 2-Benzylamino-4-methyl-6-trifluoromethyl-1, 3, 5-triazune Derivatives,  23  (3): [10.1584/jpestics.23.268]

Source

Source(1):

• Scientific Literature