SID24267303

ID: ALA1604810

PubChem CID: 4061656

Max Phase: Preclinical

Molecular Formula: C24H21FN2O3

Molecular Weight: 404.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CC(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccccc2)cc1

Standard InChI:  InChI=1S/C24H21FN2O3/c1-30-19-10-7-16(8-11-19)13-23(29)27-15-22(28)26-21-12-9-18(25)14-20(21)24(27)17-5-3-2-4-6-17/h2-12,14,24H,13,15H2,1H3,(H,26,28)

Standard InChI Key:  AMSUTVUAUHLDCB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -5.4841    2.4203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784    1.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    4.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -0.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914    2.5020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    4.1722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    2.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    3.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    1.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    3.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914    3.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552    4.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697    2.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697    3.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581    0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512    0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465   -0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    0.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0
  2 11  2  0
  3 14  2  0
  4 27  1  0
  4 30  1  0
  5  7  1  0
  5 11  1  0
  5 12  1  0
  6  9  1  0
  6 14  1  0
  7  8  1  0
  7 10  1  0
  8  9  2  0
  8 13  1  0
  9 15  1  0
 10 17  2  0
 10 18  1  0
 11 20  1  0
 12 14  1  0
 13 16  2  0
 15 19  2  0
 16 19  1  0
 17 22  1  0
 18 23  2  0
 20 21  1  0
 21 25  2  0
 21 26  1  0
 22 24  2  0
 23 24  1  0
 25 28  1  0
 26 29  2  0
 27 28  2  0
 27 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604810

   7-fluoro-4-[(4-methoxyphenyl)acetyl]-5-phenyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one

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: 404.44

Molecular Weight (Monoisotopic): 404.1536

AlogP: 3.95

#Rotatable Bonds: 4

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.17

CX Basic pKa: ┄

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.72

Np Likeness Score: -1.02

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays