4,4'-[1,4-Phenylenebis(oxy)]bis(2-isopropyl-5,6,7,8-tetrahydroquinazoline)

ID: ALA4438431

Chembl Id: CHEMBL4438431

PubChem CID: 153409021

Max Phase: Preclinical

Molecular Formula: C28H34N4O2

Molecular Weight: 458.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1nc2c(c(Oc3ccc(Oc4nc(C(C)C)nc5c4CCCC5)cc3)n1)CCCC2

Standard InChI:  InChI=1S/C28H34N4O2/c1-17(2)25-29-23-11-7-5-9-21(23)27(31-25)33-19-13-15-20(16-14-19)34-28-22-10-6-8-12-24(22)30-26(32-28)18(3)4/h13-18H,5-12H2,1-4H3

Standard InChI Key:  PXYLTSYLOOYTEM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4438431

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 458.61

Molecular Weight (Monoisotopic): 458.2682

AlogP: 6.86

#Rotatable Bonds: 6

Polar Surface Area: 70.02

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.12

CX LogP: 8.27

CX LogD: 8.27

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -0.51

References

1. Nazarova AA, Sedenkova KN, Karlov DS, Lavrov MI, Grishin YK, Kuznetsova TS, Zamoyski VL, Grigoriev VV, Averina EB, Palyulin VA..  (2019)  Bivalent AMPA receptor positive allosteric modulators of the bis(pyrimidine) series.,  10  (9): [PMID:31803402] [10.1039/C9MD00262F]

Source

Source(1):

• Scientific Literature