5-(4-((1-(3-Phenylpropyl)-1H-1,2,3-triazol-4-yl)methoxy)phenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine hydrochloride

ID: ALA4160241

Chembl Id: CHEMBL4160241

PubChem CID: 134816970

Max Phase: Preclinical

Molecular Formula: C26H33ClN8O

Molecular Weight: 472.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.NC1=NC2(CCCCC2)N(c2ccc(OCc3cn(CCCc4ccccc4)nn3)cc2)C(N)=N1

Standard InChI:  InChI=1S/C26H32N8O.ClH/c27-24-29-25(28)34(26(30-24)15-5-2-6-16-26)22-11-13-23(14-12-22)35-19-21-18-33(32-31-21)17-7-10-20-8-3-1-4-9-20;/h1,3-4,8-9,11-14,18H,2,5-7,10,15-17,19H2,(H4,27,28,29,30);1H

Standard InChI Key:  CBKZANNKZKBMIN-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: 472.60

Molecular Weight (Monoisotopic): 472.2699

AlogP: 3.60

#Rotatable Bonds: 8

Polar Surface Area: 119.94

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.17

CX LogP: 4.50

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.52

Np Likeness Score: -0.92

References

1. Yang X, Wedajo W, Yamada Y, Dahlroth SL, Neo JJ, Dick T, Chui WK..  (2018)  1,3,5-triazaspiro[5.5]undeca-2,4-dienes as selective Mycobacterium tuberculosis dihydrofolate reductase inhibitors with potent whole cell activity.,  144  [PMID:29274493] [10.1016/j.ejmech.2017.12.017]

Source

Source(1):

• Scientific Literature