2,4-Diamino-9-[(4-methylcyclohexyl)carbamoyl]-1-(2-methoxyethyl)-1,3,5,9-tetraazaspiro-[5.5]undeca-2,4-diene

ID: ALA4173282

Chembl Id: CHEMBL4173282

PubChem CID: 145951003

Max Phase: Preclinical

Molecular Formula: C18H33N7O2

Molecular Weight: 379.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCN1C(N)=NC(N)=NC12CCN(C(=O)NC1CCC(C)CC1)CC2

Standard InChI:  InChI=1S/C18H33N7O2/c1-13-3-5-14(6-4-13)21-17(26)24-9-7-18(8-10-24)23-15(19)22-16(20)25(18)11-12-27-2/h13-14H,3-12H2,1-2H3,(H,21,26)(H4,19,20,22,23)

Standard InChI Key:  AEVJJVXOSJHXMK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4173282

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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: 379.51

Molecular Weight (Monoisotopic): 379.2696

AlogP: 0.66

#Rotatable Bonds: 4

Polar Surface Area: 121.57

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.52

CX LogP: 0.80

CX LogD: -1.02

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -0.88

References

1. Francesconi V, Giovannini L, Santucci M, Cichero E, Costi MP, Naesens L, Giordanetto F, Tonelli M..  (2018)  Synthesis, biological evaluation and molecular modeling of novel azaspiro dihydrotriazines as influenza virus inhibitors targeting the host factor dihydrofolate reductase (DHFR).,  155  [PMID:29886325] [10.1016/j.ejmech.2018.05.059]

Source

Source(1):

• Scientific Literature