US8772283, 51

ID: ALA3701765

PubChem CID: 86766563

Max Phase: Preclinical

Molecular Formula: C27H26N4O3

Molecular Weight: 454.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(n1)-c1nc(-c3ccc(C4(N)CC(C)(O)C4)cc3)c(-c3ccccc3)n1CO2

Standard InChI:  InChI=1S/C27H26N4O3/c1-26(32)14-27(28,15-26)19-10-8-17(9-11-19)22-24(18-6-4-3-5-7-18)31-16-34-20-12-13-21(33-2)29-23(20)25(31)30-22/h3-13,32H,14-16,28H2,1-2H3

Standard InChI Key:  NFFMKBBFNKWPHO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 28 29  1  0
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 31 32  2  0
 32 27  1  0
 10 33  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3701765

   3-Amino-3-[4-(12-methoxy-5-phenyl-8-oxa-3,6,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]-1-methylcyclobutan-1-ol

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: 454.53

Molecular Weight (Monoisotopic): 454.2005

AlogP: 4.34

#Rotatable Bonds: 4

Polar Surface Area: 95.42

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.06

CX LogP: 3.80

CX LogD: 2.15

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -0.33

References

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

Source

Source(1):

• BindingDB Database