ID: ALA4218059

Max Phase: Preclinical

Molecular Formula: C21H28N6O3S

Molecular Weight: 444.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1ncc2cc(OCCCCCN3CCN(c4ccnc(N)c4)S3(=O)=O)ccc21

Standard InChI:  InChI=1S/C21H28N6O3S/c1-2-26-20-7-6-19(14-17(20)16-24-26)30-13-5-3-4-10-25-11-12-27(31(25,28)29)18-8-9-23-21(22)15-18/h6-9,14-16H,2-5,10-13H2,1H3,(H2,22,23)

Standard InChI Key:  ORQWMOTVOREEOM-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: 444.56

Molecular Weight (Monoisotopic): 444.1944

AlogP: 2.65

#Rotatable Bonds: 9

Polar Surface Area: 106.58

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.16

CX LogP: 1.41

CX LogD: 0.65

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -1.12

References

1. Li P, Yu J, Hao F, He H, Shi X, Hu J, Wang L, Du C, Zhang X, Sun Y, Lin F, Gu Z, Xu D, Chen X, Shen L, Hu G, Li J, Chen S, Xiao W, Wang Z, Guo Q, Chang X, Tian X, Lin T..  (2017)  Discovery of Potent EV71 Capsid Inhibitors for Treatment of HFMD.,  8  (8): [PMID:28835799] [10.1021/acsmedchemlett.7b00188]

Source

Source(1):

• Scientific Literature