SID99361167

ID: ALA3561038

PubChem CID: 3923483

Max Phase: Preclinical

Molecular Formula: C21H26N2O3S

Molecular Weight: 386.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1

Standard InChI:  InChI=1S/C21H26N2O3S/c1-14-11-20(15(2)23(14)12-18-5-4-10-26-18)21(25)13-27-19-8-6-17(7-9-19)22-16(3)24/h6-9,11,18H,4-5,10,12-13H2,1-3H3,(H,22,24)

Standard InChI Key:  MWPCXJCTPBTOTL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 29  0  0  1  0  0  0  0  0999 V2000
    1.3375    1.4354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    0.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    1.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -1.8938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    3.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -2.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -3.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    2.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916    1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    2.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -1.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916    3.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    2.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501    3.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  1 17  1  0
  2 11  2  0
  3 13  1  0
  3 22  1  0
  4 26  2  0
  5  8  1  0
  5  9  1  0
  5 12  1  0
  6 19  1  0
  6 26  1  0
  7  8  2  0
  7 10  1  0
  7 11  1  0
  8 15  1  0
  9 10  2  0
  9 16  1  0
 11 14  1  0
 12 13  1  0
 13 18  1  0
 17 20  2  0
 17 21  1  0
 18 23  1  0
 19 24  2  0
 19 25  1  0
 20 24  1  0
 21 25  2  0
 22 23  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3561038

   N-[4-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide

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: 386.52

Molecular Weight (Monoisotopic): 386.1664

AlogP: 4.22

#Rotatable Bonds: 7

Polar Surface Area: 60.33

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.96

CX Basic pKa: ┄

CX LogP: 2.88

CX LogD: 2.88

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -1.88

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays