1-(4-Chloro-but-2-enyl)-3,5,7-triaza-1-azonia-tricyclo[3.3.1.1(3,7)]decane chloride

ID: ALA4438024

Chembl Id: CHEMBL4438024

PubChem CID: 14740251

Max Phase: Preclinical

Molecular Formula: C10H18Cl2N4

Molecular Weight: 229.74

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H18ClN4.ClH/c11-3-1-2-4-15-8-12-5-13(9-15)7-14(6-12)10-15;/h1-2H,3-10H2;1H/q+1;/p-1/b2-1+;

Standard InChI Key:  AXSUDOUXNCTJMM-TYYBGVCCSA-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: 229.74

Molecular Weight (Monoisotopic): 229.1215

AlogP: 0.29

#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: -2.58

CX LogD: -2.58

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.39

Np Likeness Score: 0.17

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