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

ID: ALA3786154

Chembl Id: CHEMBL3786154

PubChem CID: 127030708

Max Phase: Preclinical

Molecular Formula: C24H33N3O

Molecular Weight: 379.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nc3c(c(OCCCN4CCC(C)CC4)n2)CCCC3)cc1

Standard InChI:  InChI=1S/C24H33N3O/c1-18-8-10-20(11-9-18)23-25-22-7-4-3-6-21(22)24(26-23)28-17-5-14-27-15-12-19(2)13-16-27/h8-11,19H,3-7,12-17H2,1-2H3

Standard InChI Key:  OBCSZQXRDFCBEX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3786154

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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: 379.55

Molecular Weight (Monoisotopic): 379.2624

AlogP: 4.83

#Rotatable Bonds: 6

Polar Surface Area: 38.25

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.19

CX LogP: 5.80

CX LogD: 4.01

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -1.44

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