SID17514976

ID: ALA1604691

Cas Number: 399002-25-6

PubChem CID: 5054137

Max Phase: Preclinical

Molecular Formula: C19H20ClN3OS

Molecular Weight: 373.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(Cl)cccc1N=C(S)N1CC2CC(C1)c1cccc(=O)n1C2

Standard InChI:  InChI=1S/C19H20ClN3OS/c1-12-15(20)4-2-5-16(12)21-19(25)22-9-13-8-14(11-22)17-6-3-7-18(24)23(17)10-13/h2-7,13-14H,8-11H2,1H3,(H,21,25)

Standard InChI Key:  OOBUIHNECFZFCS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.9091   -1.8829    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    1.6777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    0.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    1.6723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690    2.4037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824    0.9748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    1.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    2.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    3.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632    1.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766    0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350   -1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207   -0.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0
  2 15  1  0
  3 14  2  0
  4  7  1  0
  4 11  1  0
  4 14  1  0
  5 12  1  0
  5 13  1  0
  5 15  1  0
  6 15  2  3
  6 17  1  0
  7  8  1  0
  7 16  2  0
  8 10  1  0
  8 12  1  0
  9 10  1  0
  9 11  1  0
  9 13  1  0
 14 18  1  0
 16 19  1  0
 17 20  1  0
 17 22  2  0
 18 19  2  0
 20 21  2  0
 20 25  1  0
 21 23  1  0
 22 24  1  0
 23 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604691

   N-(3-chloro-2-methylphenyl)-8-oxo-4,5,6,8-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocine-3(2H)-carbothioamide

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: 373.91

Molecular Weight (Monoisotopic): 373.1016

AlogP: 3.85

#Rotatable Bonds: 1

Polar Surface Area: 37.60

Molecular Species: ZWITTERION

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -0.09

CX Basic pKa: 13.85

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.47

Np Likeness Score: -0.95

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays