ID: ALA2287127

Max Phase: Preclinical

Molecular Formula: C8H15N5

Molecular Weight: 181.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNc1nc(C)nc(NCC)n1

Standard InChI:  InChI=1S/C8H15N5/c1-4-9-7-11-6(3)12-8(13-7)10-5-2/h4-5H2,1-3H3,(H2,9,10,11,12,13)

Standard InChI Key:  BLJHSTKKPDGEHP-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: 181.24

Molecular Weight (Monoisotopic): 181.1327

AlogP: 1.04

#Rotatable Bonds: 4

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: 6.88

CX LogP: 1.38

CX LogD: 1.26

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.73

Np Likeness Score: -1.08

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