ID: ALA1718442

Max Phase: Preclinical

Molecular Formula: C31H27N3O5

Molecular Weight: 521.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2nc3cccc(O)c3c(=O)n2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1

Standard InChI:  InChI=1S/C31H27N3O5/c1-20(35)32-24-12-14-25(15-13-24)39-19-23-17-22(11-16-28(23)38-2)30-33-26-9-6-10-27(36)29(26)31(37)34(30)18-21-7-4-3-5-8-21/h3-17,36H,18-19H2,1-2H3,(H,32,35)

Standard InChI Key:  XFZVGZXCISTQLD-UHFFFAOYSA-N

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

Properties

Molecular Weight: 521.57

Molecular Weight (Monoisotopic): 521.1951

AlogP: 5.36

#Rotatable Bonds: 8

Polar Surface Area: 102.68

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.18

CX Basic pKa: 3.65

CX LogP: 5.57

CX LogD: 5.15

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -0.91

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