ID: ALA2287126

Max Phase: Preclinical

Molecular Formula: C13H17N5

Molecular Weight: 243.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNc1nc(NCC)nc(-c2ccccc2)n1

Standard InChI:  InChI=1S/C13H17N5/c1-3-14-12-16-11(10-8-6-5-7-9-10)17-13(18-12)15-4-2/h5-9H,3-4H2,1-2H3,(H2,14,15,16,17,18)

Standard InChI Key:  JORVMOGILHGALE-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: 243.31

Molecular Weight (Monoisotopic): 243.1484

AlogP: 2.40

#Rotatable Bonds: 5

Polar Surface Area: 62.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.72

CX LogP: 3.22

CX LogD: 3.14

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.84

Np Likeness Score: -1.10

References

1. OHKI A, OHKI S, KOIZUMI K, SATO Y, KOHNO H, BOGER P, WAKABAYASHI K.  (1997)  Phytotoxicity Caused by Peroxidizing Herbicides Is Alleviated by 2-Substituted 4, 6-Bis(ethylamino)-1, 3, 5-triazines,  22  (4): [10.1584/jpestics.22.309]

Source

Source(1):

• Scientific Literature