SID24396589

ID: ALA1604321

PubChem CID: 16018597

Max Phase: Preclinical

Molecular Formula: C19H24N2O3S

Molecular Weight: 360.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2c(cc1S(=O)(=O)Nc1ccc(C(C)C)cc1)OCCN2C

Standard InChI:  InChI=1S/C19H24N2O3S/c1-13(2)15-5-7-16(8-6-15)20-25(22,23)19-12-18-17(11-14(19)3)21(4)9-10-24-18/h5-8,11-13,20H,9-10H2,1-4H3

Standard InChI Key:  QQYBSRGBTCUGFS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9309   -2.5894    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730   -2.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3434   -3.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184   -1.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730   -4.2394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453   -2.1769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164   -3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164   -3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0743   -2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730   -5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7888   -3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7888   -2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0743   -3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032   -3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2177   -3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032   -4.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  6  1  0
  1  7  1  0
  2  9  1  0
  2 15  1  0
  5  8  1  0
  5 14  1  0
  5 19  1  0
  6 13  1  0
  7 10  2  0
  7 11  1  0
  8  9  1  0
  8 12  2  0
  9 11  2  0
 10 12  1  0
 10 16  1  0
 13 17  2  0
 13 18  1  0
 14 15  1  0
 17 21  1  0
 18 22  2  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604321

   4,6-Dimethyl-N-[4-(propan-2-YL)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide

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: 360.48

Molecular Weight (Monoisotopic): 360.1508

AlogP: 3.75

#Rotatable Bonds: 4

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.43

CX Basic pKa: ┄

CX LogP: 4.00

CX LogD: 3.96

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.90

Np Likeness Score: -1.65

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays