ID: ALA4164765

Max Phase: Preclinical

Molecular Formula: C14H19N3O2S

Molecular Weight: 293.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(CCN)S(=O)(=O)c1cccc2cnccc12

Standard InChI:  InChI=1S/C14H19N3O2S/c1-2-9-17(10-7-15)20(18,19)14-5-3-4-12-11-16-8-6-13(12)14/h3-6,8,11H,2,7,9-10,15H2,1H3

Standard InChI Key:  KYMSHJLROPBLLU-UHFFFAOYSA-N

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

Properties

Molecular Weight: 293.39

Molecular Weight (Monoisotopic): 293.1198

AlogP: 1.59

#Rotatable Bonds: 6

Polar Surface Area: 76.29

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.13

CX LogP: 0.88

CX LogD: -0.83

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: -1.49

References

1. 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(1):

• Scientific Literature