SID17505618

ID: ALA3214414

Cas Number: 307509-97-3

PubChem CID: 5395305

Max Phase: Preclinical

Molecular Formula: C13H15N3OS

Molecular Weight: 261.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\NC(=O)Cc1cccn1C)c1cccs1

Standard InChI:  InChI=1S/C13H15N3OS/c1-10(12-6-4-8-18-12)14-15-13(17)9-11-5-3-7-16(11)2/h3-8H,9H2,1-2H3,(H,15,17)/b14-10+

Standard InChI Key:  IEOUVHDNYATRKM-GXDHUFHOSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    8.6034   -2.8909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -0.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026   -3.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -3.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797   -4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873   -4.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8655   -5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0717   -3.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2337   -4.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011   -5.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 15  1  0
  2 10  2  0
  3  6  1  0
  3 13  1  0
  3 18  1  0
  4  5  1  0
  4  8  2  0
  5 10  1  0
  6  9  1  0
  6 11  2  0
  7  8  1  0
  7 12  2  0
  8 17  1  0
  9 10  1  0
 11 14  1  0
 12 16  1  0
 13 14  2  0
 15 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3214414

   2-(1-Methyl-1H-pyrrol-2-yl)-N'-(1-(thiophen-2-yl)ethylidene)acetohydrazide

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: 261.35

Molecular Weight (Monoisotopic): 261.0936

AlogP: 2.17

#Rotatable Bonds: 4

Polar Surface Area: 46.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.72

CX Basic pKa: 0.70

CX LogP: 1.92

CX LogD: 1.92

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.67

Np Likeness Score: -2.45

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays