US9120812, 254

ID: ALA3940347

Chembl Id: CHEMBL3940347

PubChem CID: 71667456

Max Phase: Preclinical

Molecular Formula: C27H33FN6O4

Molecular Weight: 524.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CC(C)(C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)NC4CC4)c(F)c3)c2C1=O

Standard InChI:  InChI=1S/C27H33FN6O4/c1-4-33-14-27(2,3)38-23-21(24(33)35)22(31-25(32-23)34-17-8-9-18(34)13-37-12-17)15-5-10-20(19(28)11-15)30-26(36)29-16-6-7-16/h5,10-11,16-18H,4,6-9,12-14H2,1-3H3,(H2,29,30,36)

Standard InChI Key:  JUZWAYFMLNXZNF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3940347

   1-cyclopropyl-3-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea

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: 524.60

Molecular Weight (Monoisotopic): 524.2547

AlogP: 3.57

#Rotatable Bonds: 5

Polar Surface Area: 108.92

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.37

CX Basic pKa: 3.96

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.62

Np Likeness Score: -1.00

References

1.  (2015)  Pyrimidooxazocine derivatives as mTOR-inhibitors, 

Source

Source(1):

• BindingDB Database