US8772283, 64

ID: ALA3701778

PubChem CID: 86766574

Max Phase: Preclinical

Molecular Formula: C28H24N2O5

Molecular Weight: 468.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(O)CC(O)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cc(C(=O)O)ccc3-4)cc2)C1

Standard InChI:  InChI=1S/C28H24N2O5/c1-27(33)14-28(34,15-27)20-10-7-17(8-11-20)23-24(18-5-3-2-4-6-18)30-16-35-22-13-19(26(31)32)9-12-21(22)25(30)29-23/h2-13,33-34H,14-16H2,1H3,(H,31,32)

Standard InChI Key:  OWOHMQRWTOYGDX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3701778

   2-[4-(1,3-dihydroxy-3-methylcyclobutyl)phenyl]-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazine-8-carboxylic acid

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: 468.51

Molecular Weight (Monoisotopic): 468.1685

AlogP: 4.66

#Rotatable Bonds: 4

Polar Surface Area: 104.81

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.51

CX Basic pKa: 4.43

CX LogP: 3.04

CX LogD: 0.66

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -0.10

References

1.  (2014)  Imidazo-oxazine compound or salt thereof, 

Source

Source(1):

• BindingDB Database