SID92764055

ID: ALA1900376

Chembl Id: CHEMBL1900376

Cas Number: 173555-78-7

PubChem CID: 300572

Max Phase: Preclinical

Molecular Formula: C21H18N2O2

Molecular Weight: 330.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(c2cccc(OCc3ccccc3)c2)Nc2ccccc21

Standard InChI:  InChI=1S/C21H18N2O2/c24-21-18-11-4-5-12-19(18)22-20(23-21)16-9-6-10-17(13-16)25-14-15-7-2-1-3-8-15/h1-13,20,22H,14H2,(H,23,24)

Standard InChI Key:  UFQXXOKTNXKMSO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1900376

   2-(3-(Benzyloxy)phenyl)-2,3-dihydroquinazolin-4(1H)-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: 330.39

Molecular Weight (Monoisotopic): 330.1368

AlogP: 4.12

#Rotatable Bonds: 4

Polar Surface Area: 50.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.15

CX Basic pKa: ┄

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -0.65

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Nkizinkiko Y, Suneel Kumar BV, Jeankumar VU, Haikarainen T, Koivunen J, Madhuri C, Yogeeswari P, Venkannagari H, Obaji E, Pihlajaniemi T, Sriram D, Lehtiö L..  (2015)  Discovery of potent and selective nonplanar tankyrase inhibiting nicotinamide mimics.,  23  (15): [PMID:26183543] [10.1016/j.bmc.2015.06.063]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays