N,N-diethyl-3-((2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)oxy)propan-1-amine

ID: ALA3786259

Chembl Id: CHEMBL3786259

PubChem CID: 127032406

Max Phase: Preclinical

Molecular Formula: C21H29N3O

Molecular Weight: 339.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCOc1nc(-c2ccccc2)nc2c1CCCC2

Standard InChI:  InChI=1S/C21H29N3O/c1-3-24(4-2)15-10-16-25-21-18-13-8-9-14-19(18)22-20(23-21)17-11-6-5-7-12-17/h5-7,11-12H,3-4,8-10,13-16H2,1-2H3

Standard InChI Key:  WTZIXIMXZZSROX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3786259

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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: 339.48

Molecular Weight (Monoisotopic): 339.2311

AlogP: 4.13

#Rotatable Bonds: 8

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: 9.80

CX LogP: 4.90

CX LogD: 2.52

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.68

Np Likeness Score: -1.41

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