2-(4-chlorophenyl)-4-(3-(4-methylpiperidin-1-yl)propoxy)-5,6,7,8-tetrahydroquinazoline

ID: ALA3785238

Chembl Id: CHEMBL3785238

PubChem CID: 127030996

Max Phase: Preclinical

Molecular Formula: C23H30ClN3O

Molecular Weight: 399.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCN(CCCOc2nc(-c3ccc(Cl)cc3)nc3c2CCCC3)CC1

Standard InChI:  InChI=1S/C23H30ClN3O/c1-17-11-14-27(15-12-17)13-4-16-28-23-20-5-2-3-6-21(20)25-22(26-23)18-7-9-19(24)10-8-18/h7-10,17H,2-6,11-16H2,1H3

Standard InChI Key:  JESNNOZFPFQFEW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3785238

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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: 399.97

Molecular Weight (Monoisotopic): 399.2077

AlogP: 5.18

#Rotatable Bonds: 6

Polar Surface Area: 38.25

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.19

CX LogP: 5.87

CX LogD: 4.08

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -1.54

References

1. Lan Y, Songyang Y, Zhang L, Peng Y, Song J..  (2016)  Synthesis and biological evaluation of novel 6,7-dihydro-5H-cyclopenta[d]pyrimidine and 5,6,7,8-tetrahydroquinazoline derivatives as sigma-1 (σ1) receptor antagonists for the treatment of pain.,  26  (8): [PMID:26947609] [10.1016/j.bmcl.2016.02.077]

Source

Source(1):

• Scientific Literature