SID49667499

ID: ALA1603959

PubChem CID: 5066379

Max Phase: Preclinical

Molecular Formula: C24H21F2N3O4S

Molecular Weight: 485.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C24H21F2N3O4S/c1-28(2)34(32,33)19-10-5-16(6-11-19)24(31)29-14-22(30)27-21-12-9-18(26)13-20(21)23(29)15-3-7-17(25)8-4-15/h3-13,23H,14H2,1-2H3,(H,27,30)

Standard InChI Key:  GGAJQWYDNFQUFB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -2.4199   -0.8139    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -4.1330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -2.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    1.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734   -1.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8274   -0.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729   -0.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    0.9380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662   -0.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7898   -2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -1.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045   -0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174   -1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -1.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054    0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -3.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869   -2.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822   -3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806   -1.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0
  1  7  2  0
  1 10  1  0
  1 20  1  0
  2 22  1  0
  3 32  1  0
  4 13  2  0
  5 19  2  0
  8 11  1  0
  8 13  1  0
  8 17  1  0
  9 14  1  0
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 16 26  1  0
 17 19  1  0
 18 22  1  0
 20 27  2  0
 20 28  1  0
 21 29  1  0
 22 29  2  0
 23 30  1  0
 24 31  2  0
 25 27  1  0
 26 28  2  0
 30 32  2  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603959

   4-{[7-fluoro-5-(4-fluorophenyl)-2-oxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl]carbonyl}-N,N-dimethylbenzenesulfonamide

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: 485.51

Molecular Weight (Monoisotopic): 485.1221

AlogP: 3.40

#Rotatable Bonds: 4

Polar Surface Area: 86.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.15

CX Basic pKa: ┄

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.61

Np Likeness Score: -1.57

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays