ID: ALA3244491

Max Phase: Preclinical

Molecular Formula: C21H29ClN4O3S

Molecular Weight: 416.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC1=NC(=O)C(C(C)c2cn(C(=O)OCC(C)(C)N(C)C)c3ccccc23)S1.Cl

Standard InChI:  InChI=1S/C21H28N4O3S.ClH/c1-13(17-18(26)23-19(22-4)29-17)15-11-25(16-10-8-7-9-14(15)16)20(27)28-12-21(2,3)24(5)6;/h7-11,13,17H,12H2,1-6H3,(H,22,23,26);1H

Standard InChI Key:  JWIOGUACDMYYCA-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: 416.55

Molecular Weight (Monoisotopic): 416.1882

AlogP: 3.29

#Rotatable Bonds: 5

Polar Surface Area: 75.93

Molecular Species: ZWITTERION

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.92

CX Basic pKa: 9.00

CX LogP: 0.41

CX LogD: 0.41

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.81

Np Likeness Score: -0.72

References

1. Harnden MR, Bailey S, Boyd MR, Wilkinson JB, Wright ND..  (1979)  Easily hydrolyzable, water-soluble derivatives of (+/-)-alpha-5-[1-(indol-3-yl)ethyl]-2-methylamino-delta2-thiazoline-4-one, a novel antiviral compound.,  22  (2): [PMID:218010] [10.1021/jm00188a013]

Source

Source(1):

• Scientific Literature