ID: ALA4081087

Max Phase: Preclinical

Molecular Formula: C20H31N3O2S

Molecular Weight: 377.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1cccnc1)[C@@H]23

Standard InChI:  InChI=1S/C20H31N3O2S/c1-2-3-10-19-18-9-6-13-22-12-5-7-16(20(18)22)15-23(19)26(24,25)17-8-4-11-21-14-17/h4,8,11,14,16,18-20H,2-3,5-7,9-10,12-13,15H2,1H3/t16-,18+,19+,20-/m0/s1

Standard InChI Key:  IQTQEKPNPISQRL-NBYUQASBSA-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: 377.55

Molecular Weight (Monoisotopic): 377.2137

AlogP: 3.14

#Rotatable Bonds: 5

Polar Surface Area: 53.51

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.87

CX LogP: 2.56

CX LogD: 1.08

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.79

Np Likeness Score: -0.18

References

1. Li YH, Tang S, Li YH, Cheng XY, Zhang X, Wang YX, Su F, Song DQ..  (2017)  Novel 12N-substituted matrinanes as potential anti-coxsackievirus agents.,  27  (4): [PMID:28109785] [10.1016/j.bmcl.2017.01.022]

Source

Source(1):

• Scientific Literature