2-amino-7-(4-(3-phenylpropyl)phenyl)-3-((5-phenyltetrahydrofuran-2-yl)methyl)quinazolin-4(3H)-one

ID: ALA5180448

Chembl Id: CHEMBL5180448

PubChem CID: 168277464

Max Phase: Preclinical

Molecular Formula: C34H33N3O2

Molecular Weight: 515.66

Names and Identifiers

Canonical SMILES:  Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)ccc2c(=O)n1CC1CCC(c2ccccc2)O1

Standard InChI:  InChI=1S/C34H33N3O2/c35-34-36-31-22-28(26-16-14-25(15-17-26)11-7-10-24-8-3-1-4-9-24)18-20-30(31)33(38)37(34)23-29-19-21-32(39-29)27-12-5-2-6-13-27/h1-6,8-9,12-18,20,22,29,32H,7,10-11,19,21,23H2,(H2,35,36)

Standard InChI Key:  OBJZAQZWSSSART-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5180448

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 515.66

Molecular Weight (Monoisotopic): 515.2573

AlogP: 6.74

#Rotatable Bonds: 8

Polar Surface Area: 70.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.19

CX LogP: 7.55

CX LogD: 7.55

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -0.07

References

1. Das B, Baidya ATK, Mathew AT, Yadav AK, Kumar R..  (2022)  Structural modification aimed for improving solubility of lead compounds in early phase drug discovery.,  56  [PMID:35033884] [10.1016/j.bmc.2022.116614]

Source

Source(1):

• Scientific Literature