US9120812, 255

ID: ALA3975621

Chembl Id: CHEMBL3975621

PubChem CID: 71667457

Max Phase: Preclinical

Molecular Formula: C26H33FN6O4

Molecular Weight: 512.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNC(=O)Nc1ccc(-c2nc(N3C4CCC3COC4)nc3c2C(=O)N(CC)CC(C)(C)O3)cc1F

Standard InChI:  InChI=1S/C26H33FN6O4/c1-5-28-25(35)29-19-10-7-15(11-18(19)27)21-20-22(37-26(3,4)14-32(6-2)23(20)34)31-24(30-21)33-16-8-9-17(33)13-36-12-16/h7,10-11,16-17H,5-6,8-9,12-14H2,1-4H3,(H2,28,29,35)

Standard InChI Key:  PCPNEJCAURTXRY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3975621

   1-ethyl-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: 512.59

Molecular Weight (Monoisotopic): 512.2547

AlogP: 3.42

#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: 11.39

CX Basic pKa: 3.96

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.63

Np Likeness Score: -1.01

References

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

Source

Source(1):

• BindingDB Database