SID4251800

ID: ALA1477013

Cas Number: 618404-65-2

PubChem CID: 3245442

Max Phase: Preclinical

Molecular Formula: C25H29N3O4S

Molecular Weight: 467.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1CCN(C(c2cccnc2)c2c(NC(=O)c3ccco3)sc(C)c2C)CC1

Standard InChI:  InChI=1S/C25H29N3O4S/c1-4-31-25(30)18-9-12-28(13-10-18)22(19-7-5-11-26-15-19)21-16(2)17(3)33-24(21)27-23(29)20-8-6-14-32-20/h5-8,11,14-15,18,22H,4,9-10,12-13H2,1-3H3,(H,27,29)

Standard InChI Key:  FYETUTFFCYTDPF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.0702    0.3732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498   -2.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863    2.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    3.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    0.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028   -0.9367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770   -1.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028   -0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153    1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908    1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -1.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    1.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886    1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    0.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002    1.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017    2.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   -2.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -3.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -3.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    2.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840    2.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 13  1  0
  2 22  1  0
  2 30  1  0
  3 17  2  0
  4 27  1  0
  4 32  1  0
  5 27  2  0
  6 10  1  0
  6 15  1  0
  6 16  1  0
  7 11  1  0
  7 17  1  0
  8 18  2  0
  8 28  1  0
  9 10  1  0
  9 11  2  0
  9 12  1  0
 10 14  1  0
 12 13  2  0
 12 20  1  0
 13 25  1  0
 14 18  1  0
 14 19  2  0
 15 23  1  0
 16 24  1  0
 17 22  1  0
 19 26  1  0
 21 23  1  0
 21 24  1  0
 21 27  1  0
 22 29  2  0
 26 28  2  0
 29 31  1  0
 30 31  2  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1477013

   Ethyl 1-[[2-(2-furoylamino)-4,5-dimethylthien-3-yl](pyridin-3-yl)methyl]piperidine-4-carboxylate

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: 467.59

Molecular Weight (Monoisotopic): 467.1879

AlogP: 4.97

#Rotatable Bonds: 7

Polar Surface Area: 84.67

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.17

CX Basic pKa: 6.90

CX LogP: 4.31

CX LogD: 4.20

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -1.77

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays