2,4-Diamino-1-(2-methoxyethyl)-9-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-1,3,5,9-tetra-azaspiro[5.5]undeca-2,4-diene

ID: ALA4162118

Chembl Id: CHEMBL4162118

PubChem CID: 145957488

Max Phase: Preclinical

Molecular Formula: C16H25N7O2

Molecular Weight: 347.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCN1C(N)=NC(N)=NC12CCN(C(=O)c1cccn1C)CC2

Standard InChI:  InChI=1S/C16H25N7O2/c1-21-7-3-4-12(21)13(24)22-8-5-16(6-9-22)20-14(17)19-15(18)23(16)10-11-25-2/h3-4,7H,5-6,8-11H2,1-2H3,(H4,17,18,19,20)

Standard InChI Key:  JBRGUWZLOVOVBL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4162118

   ---

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: 347.42

Molecular Weight (Monoisotopic): 347.2070

AlogP: -0.45

#Rotatable Bonds: 4

Polar Surface Area: 114.47

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.54

CX LogP: -0.10

CX LogD: -1.93

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -1.11

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