SID24273090

ID: ALA1604466

PubChem CID: 2904444

Max Phase: Preclinical

Molecular Formula: C26H23NOS

Molecular Weight: 397.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(C2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1

Standard InChI:  InChI=1S/C26H23NOS/c1-26(2,3)17-14-12-16(13-15-17)25-22-23(18-8-4-5-9-19(18)24(22)28)27-20-10-6-7-11-21(20)29-25/h4-15,25,27H,1-3H3

Standard InChI Key:  SCBCHAMADMBIGJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -1.1454    0.1566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    0.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -1.4983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099   -0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868   -0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760    1.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -1.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   -0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077    1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -2.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -0.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    3.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984    4.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374    3.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778    3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 12  1  0
  2  7  2  0
  3  5  1  0
  3 11  1  0
  4  5  2  0
  4  7  1  0
  4  9  1  0
  5  6  1  0
  6  8  2  0
  6 13  1  0
  7  8  1  0
  8 14  1  0
  9 10  1  0
 10 15  2  0
 10 16  1  0
 11 12  2  0
 11 17  1  0
 12 20  1  0
 13 18  2  0
 14 19  2  0
 15 22  1  0
 16 23  2  0
 17 25  2  0
 18 19  1  0
 20 26  2  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 27  1  0
 24 28  1  0
 24 29  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604466

   11-(4-Tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-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: 397.54

Molecular Weight (Monoisotopic): 397.1500

AlogP: 6.85

#Rotatable Bonds: 1

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.21

CX Basic pKa: ┄

CX LogP: 5.98

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -0.53

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays