N-(4-Methoxyphenyl)-N,2-dimethyl-6,7-dihydro-5H-cyclopenta-[d]pyrimidin-4-aminium Chloride

ID: ALA2425924

Chembl Id: CHEMBL2425924

PubChem CID: 73293918

Max Phase: Preclinical

Molecular Formula: C16H20ClN3O

Molecular Weight: 269.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(N(C)c2nc(C)nc3c2CCC3)cc1.Cl

Standard InChI:  InChI=1S/C16H19N3O.ClH/c1-11-17-15-6-4-5-14(15)16(18-11)19(2)12-7-9-13(20-3)10-8-12;/h7-10H,4-6H2,1-3H3;1H

Standard InChI Key:  UTOASIDSHDIPKE-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: 269.35

Molecular Weight (Monoisotopic): 269.1528

AlogP: 3.05

#Rotatable Bonds: 3

Polar Surface Area: 38.25

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.73

CX LogP: 3.40

CX LogD: 3.39

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -1.19

References

1. Gangjee A, Zhao Y, Raghavan S, Rohena CC, Mooberry SL, Hamel E..  (2013)  Structure-activity relationship and in vitro and in vivo evaluation of the potent cytotoxic anti-microtubule agent N-(4-methoxyphenyl)-N,2,6-trimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-aminium chloride and its analogues as antitumor agents.,  56  (17): [PMID:23895532] [10.1021/jm400639z]

Source

Source(1):

• Scientific Literature