SID50112028

ID: ALA3392580

PubChem CID: 24867985

Max Phase: Preclinical

Molecular Formula: C16H21NO4S

Molecular Weight: 323.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1CCN(C(CC(C)C)C(=O)O)S(=O)(=O)c2ccccc21

Standard InChI:  InChI=1S/C16H21NO4S/c1-11(2)10-14(16(18)19)17-9-8-12(3)13-6-4-5-7-15(13)22(17,20)21/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,19)

Standard InChI Key:  AAYIYYBVFYVOHM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  1  0  0  0  0  0999 V2000
    2.2705    1.1562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    1.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579    1.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956    1.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -0.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    0.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    0.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932   -0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    1.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495    0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  6  1  0
  1  7  1  0
  4 15  2  0
  5 15  1  0
  6  9  1  0
  6 11  1  0
  7  8  1  0
  7 12  2  0
  8 10  1  0
  8 14  2  0
  9 15  1  0
  9 16  1  0
 10 13  1  0
 10 19  2  0
 11 13  1  0
 12 17  1  0
 14 18  1  0
 16 20  1  0
 17 18  2  0
 20 21  1  0
 20 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392580

   4-Methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)pentanoic acid

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: 323.41

Molecular Weight (Monoisotopic): 323.1191

AlogP: 2.59

#Rotatable Bonds: 4

Polar Surface Area: 74.68

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.45

CX Basic pKa: ┄

CX LogP: 2.89

CX LogD: -0.50

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.92

Np Likeness Score: -0.18

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays