SID103073343

ID: ALA1714059

Chembl Id: CHEMBL1714059

PubChem CID: 49789111

Max Phase: Preclinical

Molecular Formula: C29H25FN2O3

Molecular Weight: 468.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1cccc(F)c1

Standard InChI:  InChI=1S/C29H25FN2O3/c1-34-27-15-14-21(16-22(27)19-35-24-11-7-10-23(30)17-24)28-31-26-13-6-5-12-25(26)29(33)32(28)18-20-8-3-2-4-9-20/h2-17,28,31H,18-19H2,1H3

Standard InChI Key:  YRVMUANEKLHMIY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1714059

   3-Benzyl-2-[3-[(3-fluorophenoxy)methyl]-4-methoxyphenyl]-1,2-dihydroquinazolin-4-one

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: 468.53

Molecular Weight (Monoisotopic): 468.1849

AlogP: 6.18

#Rotatable Bonds: 7

Polar Surface Area: 50.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.43

CX Basic pKa: ┄

CX LogP: 6.55

CX LogD: 6.55

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.06

References

1. PubChem BioAssay data set, 

2. Englund EE, Neumann S, Eliseeva E, McCoy JG, Titus S, Zheng W, Southall N, Shin P, Leister W, Thomas CJ, Inglese J, Austin CP, Gershengorn MC, Huang W..  (2011)  The Synthesis and Evaluation of Dihydroquinazolin-4-ones and Quinazolin-4-ones as Thyroid Stimulating Hormone Receptor Agonists.,  2  (10): [PMID:22408719] [10.1039/c1md00145k]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays