(3aS,10bS)-3a-benzyl-2-phenyl-5-(2-(phenylsulfonyl)ethyl)-5,6-dihydro-3aH-benzo[e]oxazolo[4,5-c]azepin-4(10bH)-one

ID: ALA4449950

Chembl Id: CHEMBL4449950

PubChem CID: 130327754

Max Phase: Preclinical

Molecular Formula: C32H28N2O4S

Molecular Weight: 536.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]12Cc1ccccc1

Standard InChI:  InChI=1S/C32H28N2O4S/c35-31-32(22-24-12-4-1-5-13-24)29(38-30(33-32)25-14-6-2-7-15-25)28-19-11-10-16-26(28)23-34(31)20-21-39(36,37)27-17-8-3-9-18-27/h1-19,29H,20-23H2/t29-,32-/m0/s1

Standard InChI Key:  AUPOISKEBNQLRH-NYDCQLBNSA-N

Alternative Forms

1. Parent:

   

   ALA4449950

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 536.65

Molecular Weight (Monoisotopic): 536.1770

AlogP: 5.00

#Rotatable Bonds: 7

Polar Surface Area: 76.04

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.56

CX LogD: 5.56

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -0.49

References

1.  (2017)  Max binders as myc modulators and uses thereof, 

2.  (2017)  Max binders as myc modulators and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data