1-(3-Phenyl-allyl)-3,5,7-triaza-1-azonia-tricyclo[3.3.1.1(3,7)]decane chloride

ID: ALA4446405

Chembl Id: CHEMBL4446405

PubChem CID: 155518723

Max Phase: Preclinical

Molecular Formula: C15H21ClN4

Molecular Weight: 257.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C(=C/c1ccccc1)\C[N+]12CN3CN(CN(C3)C1)C2.[Cl-]

Standard InChI:  InChI=1S/C15H21N4.ClH/c1-2-5-15(6-3-1)7-4-8-19-12-16-9-17(13-19)11-18(10-16)14-19;/h1-7H,8-14H2;1H/q+1;/p-1/b7-4+;

Standard InChI Key:  TVVHIGKXWKVHSK-KQGICBIGSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 257.36

Molecular Weight (Monoisotopic): 257.1761

AlogP: 1.21

#Rotatable Bonds: 3

Polar Surface Area: 9.72

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.83

CX LogP: -1.44

CX LogD: -1.44

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.75

Np Likeness Score: 0.12

References

1. Narayan S, Ramisetti S, Jaiswal AS, Law BK, Singh-Pillay A, Singh P, Amin S, Sharma AK..  (2019)  ASR352, A potent anticancer agent: Synthesis, preliminary SAR, and biological activities against colorectal cancer bulk, 5-fluorouracil/oxaliplatin resistant and stem cells.,  161  [PMID:30384048] [10.1016/j.ejmech.2018.10.052]

Source

Source(1):

• Scientific Literature