3,3-Dimethyl-3,4-dihydro-pyrido[3,4-e][1,2,4]triazine

ID: ALA81306

Chembl Id: CHEMBL81306

PubChem CID: 135480772

Max Phase: Preclinical

Molecular Formula: C8H10N4

Molecular Weight: 162.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)N=Nc2ccncc2N1

Standard InChI:  InChI=1S/C8H10N4/c1-8(2)10-7-5-9-4-3-6(7)11-12-8/h3-5,10H,1-2H3

Standard InChI Key:  VIHKVZJNNARYNU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA81306

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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: 162.20

Molecular Weight (Monoisotopic): 162.0905

AlogP: 2.33

#Rotatable Bonds: ┄

Polar Surface Area: 49.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.64

CX Basic pKa: 4.42

CX LogP: 0.96

CX LogD: 0.96

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.64

Np Likeness Score: -0.24

References

1. Reich MF, Fabio PF, Lee VJ, Kuck NA, Testa RT..  (1989)  Pyrido[3,4-e]-1,2,4-triazines and related heterocycles as potential antifungal agents.,  32  (11): [PMID:2810336] [10.1021/jm00131a010]

Source

Source(1):

• Scientific Literature