4-(1-(3-chlorophenyl)ethyl)-6,7-dimethoxyquinazoline

ID: ALA3601546

Chembl Id: CHEMBL3601546

PubChem CID: 122184999

Max Phase: Preclinical

Molecular Formula: C18H17ClN2O2

Molecular Weight: 328.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2ncnc(C(C)c3cccc(Cl)c3)c2cc1OC

Standard InChI:  InChI=1S/C18H17ClN2O2/c1-11(12-5-4-6-13(19)7-12)18-14-8-16(22-2)17(23-3)9-15(14)20-10-21-18/h4-11H,1-3H3

Standard InChI Key:  ROVZHCNAFFDJBQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3601546

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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: 328.80

Molecular Weight (Monoisotopic): 328.0979

AlogP: 4.45

#Rotatable Bonds: 4

Polar Surface Area: 44.24

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.80

CX LogP: 4.22

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: -0.61

References

1. Humphrey JM, Yang E, Ende CWa, Arnold EP, Head JL, Jenkinson S, Lebel LA, Liras S, Pandit J, Samas B, Vajdos F, Simons SP, Evdokimov A, Mansour M, Menniti FS.  (2014)  Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1,  5  (9): [10.1039/C4MD00113C]

2. Nadur NF, de Azevedo LL, Caruso L, Graebin CS, Lacerda RB, Kümmerle AE..  (2021)  The long and winding road of designing phosphodiesterase inhibitors for the treatment of heart failure.,  212  [PMID:33412421] [10.1016/j.ejmech.2020.113123]

Source

Source(1):

• Scientific Literature