US9120812, 253

ID: ALA3969907

Chembl Id: CHEMBL3969907

PubChem CID: 89714785

Max Phase: Preclinical

Molecular Formula: C34H39FN8O5

Molecular Weight: 658.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CC(C)(C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)Nc4ccc(N5C[C@@H]6C[C@H]5CO6)nc4)c(F)c3)c2C1=O

Standard InChI:  InChI=1S/C34H39FN8O5/c1-4-41-18-34(2,3)48-30-28(31(41)44)29(39-32(40-30)43-21-7-8-22(43)16-46-15-21)19-5-9-26(25(35)11-19)38-33(45)37-20-6-10-27(36-13-20)42-14-24-12-23(42)17-47-24/h5-6,9-11,13,21-24H,4,7-8,12,14-18H2,1-3H3,(H2,37,38,45)/t21?,22?,23-,24-/m0/s1

Standard InChI Key:  YPTNSXVHACWVBJ-MXXWWZHRSA-N

Alternative Forms

1. Parent:

   

   ALA3969907

   1-[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]-3-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridin-3-yl]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: 658.74

Molecular Weight (Monoisotopic): 658.3027

AlogP: 4.30

#Rotatable Bonds: 6

Polar Surface Area: 134.28

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.31

CX Basic pKa: 5.40

CX LogP: 4.36

CX LogD: 4.35

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.40

Np Likeness Score: -0.91

References

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

Source

Source(1):

• BindingDB Database