SID11111243

ID: ALA1318551

Chembl Id: CHEMBL1318551

PubChem CID: 6603863

Max Phase: Preclinical

Molecular Formula: C14H17N3O2S

Molecular Weight: 291.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12

Standard InChI:  InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m1/s1

Standard InChI Key:  BDVFVCGFMNCYPV-LLVKDONJSA-N

Alternative Forms

1. Parent:

   

   ALA1318551

   5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline

Molecule Features

Natural Product: Yes

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: 291.38

Molecular Weight (Monoisotopic): 291.1041

AlogP: 1.22

#Rotatable Bonds: 2

Polar Surface Area: 62.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.33

CX LogP: 0.68

CX LogD: 0.41

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.90

Np Likeness Score: -1.17

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5. Wienen-Schmidt B, Jonker HRA, Wulsdorf T, Gerber HD, Saxena K, Kudlinzki D, Sreeramulu S, Parigi G, Luchinat C, Heine A, Schwalbe H, Klebe G..  (2018)  Paradoxically, Most Flexible Ligand Binds Most Entropy-Favored: Intriguing Impact of Ligand Flexibility and Solvation on Drug-Kinase Binding.,  61  (14): [PMID:29909615] [10.1021/acs.jmedchem.8b00105]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays