ID: ALA3426816

Max Phase: Preclinical

Molecular Formula: C23H29N3O4S

Molecular Weight: 443.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)C/C=C/[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccccc1C#N)[C@@H]23

Standard InChI:  InChI=1S/C23H29N3O4S/c1-30-22(27)12-4-10-20-19-9-6-14-25-13-5-8-18(23(19)25)16-26(20)31(28,29)21-11-3-2-7-17(21)15-24/h2-4,7,10-11,18-20,23H,5-6,8-9,12-14,16H2,1H3/b10-4+/t18-,19+,20+,23-/m0/s1

Standard InChI Key:  YTTQBLYZZIONQT-ISMKLJAOSA-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: 443.57

Molecular Weight (Monoisotopic): 443.1879

AlogP: 2.54

#Rotatable Bonds: 5

Polar Surface Area: 90.71

Molecular Species: BASE

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.89

CX LogP: 2.26

CX LogD: 0.76

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -0.14

References

1. Tang S, Kong L, Li Y, Jiang J, Gao L, Cheng X, Ma L, Zhang X, Li Y, Song D..  (2015)  Novel N-benzenesulfonyl sophocarpinol derivatives as coxsackie B virus inhibitors.,  6  (2): [PMID:25699158] [10.1021/ml500525s]

Source

Source(1):

• Scientific Literature