spiro[cyclohexane-1,3'-(3',4'-dihydro[1,2,4]triazino[5,6-c]quinoline)]

ID: ALA83544

Chembl Id: CHEMBL83544

PubChem CID: 136186033

Max Phase: Preclinical

Molecular Formula: C15H16N4

Molecular Weight: 252.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c3c(cnc2c1)NC1(CCCCC1)N=N3

Standard InChI:  InChI=1S/C15H16N4/c1-4-8-15(9-5-1)17-13-10-16-12-7-3-2-6-11(12)14(13)18-19-15/h2-3,6-7,10,17H,1,4-5,8-9H2

Standard InChI Key:  KFIVOGBYGMBKIH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA83544

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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: 252.32

Molecular Weight (Monoisotopic): 252.1375

AlogP: 4.40

#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: 10.70

CX Basic pKa: 3.57

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.75

Np Likeness Score: -0.43

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