SID24389658

ID: ALA1604420

Cas Number: 831241-10-2

PubChem CID: 2975647

Max Phase: Preclinical

Molecular Formula: C25H29NO4S

Molecular Weight: 439.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2occ(CC(=O)N(Cc3ccc(C(C)C)cc3)C3CCS(=O)(=O)C3)c2c1

Standard InChI:  InChI=1S/C25H29NO4S/c1-17(2)20-7-5-19(6-8-20)14-26(22-10-11-31(28,29)16-22)25(27)13-21-15-30-24-9-4-18(3)12-23(21)24/h4-9,12,15,17,22H,10-11,13-14,16H2,1-3H3

Standard InChI Key:  PMXFZBONQCTPOC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.4228   -5.4825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -4.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -4.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -5.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -5.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -3.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -5.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -3.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -4.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -4.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -5.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   -6.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -6.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944   -6.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143   -3.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143   -1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -6.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288   -3.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288   -2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -7.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475   -7.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -8.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -8.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926   -7.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4433   -3.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -9.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -9.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -9.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0
  1  5  2  0
  1 13  1  0
  1 17  1  0
  2 10  1  0
  2 15  1  0
  3 11  2  0
  6  8  1  0
  6 11  1  0
  6 16  1  0
  7  9  1  0
  7 10  2  0
  7 18  1  0
  8 13  1  0
  8 14  1  0
  9 12  1  0
  9 15  2  0
 10 19  1  0
 11 12  1  0
 14 17  1  0
 16 20  1  0
 18 21  2  0
 19 22  2  0
 20 23  2  0
 20 24  1  0
 21 22  1  0
 21 28  1  0
 23 26  1  0
 24 27  2  0
 25 26  2  0
 25 27  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604420

   N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(5-methyl-1-benzofuran-3-yl)-N-[4-(propan-2-yl)benzyl]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: 439.58

Molecular Weight (Monoisotopic): 439.1817

AlogP: 4.62

#Rotatable Bonds: 6

Polar Surface Area: 67.59

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: -1.63

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays