8-Benzyl-1-(4-chlorophenyl)-2,4-diamino-1,3,5,8-tetraazaspiro[5.5]undeca-2,4-diene hydrochloride

ID: ALA4163305

Chembl Id: CHEMBL4163305

PubChem CID: 145958027

Max Phase: Preclinical

Molecular Formula: C20H24Cl2N6

Molecular Weight: 382.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.NC1=NC2(CCCN(Cc3ccccc3)C2)N(c2ccc(Cl)cc2)C(N)=N1

Standard InChI:  InChI=1S/C20H23ClN6.ClH/c21-16-7-9-17(10-8-16)27-19(23)24-18(22)25-20(27)11-4-12-26(14-20)13-15-5-2-1-3-6-15;/h1-3,5-10H,4,11-14H2,(H4,22,23,24,25);1H

Standard InChI Key:  UGZZPTICOJTXMV-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

Calculated Properties

Molecular Weight: 382.90

Molecular Weight (Monoisotopic): 382.1673

AlogP: 2.78

#Rotatable Bonds: 3

Polar Surface Area: 83.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.49

CX LogP: 3.59

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.85

Np Likeness Score: -0.80

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