N-(2-(2-(2-((3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-3aH-benzo[c]oxazolo[5,4-e]azepin-5(4H,6H,10bH)-yl)acetamido)ethylamino)-2-oxoethyl)-N-ethyl-3-(3-methyl-3H-diazirin-3-yl)propanamide

ID: ALA4466877

Chembl Id: CHEMBL4466877

PubChem CID: 155532253

Max Phase: Preclinical

Molecular Formula: C37H41N7O5

Molecular Weight: 663.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC(=O)NCCNC(=O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O)C(=O)CCC1(C)N=N1

Standard InChI:  InChI=1S/C37H41N7O5/c1-3-43(32(47)18-19-36(2)41-42-36)24-30(45)38-20-21-39-31(46)25-44-23-28-16-10-11-17-29(28)33-37(35(44)48,22-26-12-6-4-7-13-26)40-34(49-33)27-14-8-5-9-15-27/h4-17,33H,3,18-25H2,1-2H3,(H,38,45)(H,39,46)/t33-,37-/m0/s1

Standard InChI Key:  IASCIILUGQFXMN-WNOXWKSXSA-N

Alternative Forms

1. Parent:

   

   ALA4466877

   ---

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: 663.78

Molecular Weight (Monoisotopic): 663.3169

AlogP: 3.57

#Rotatable Bonds: 14

Polar Surface Area: 145.13

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.26

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.25

Np Likeness Score: -0.62

References

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

Source

Source(1):

• Patent Bioactivity Data