ID: ALA1835916

Max Phase: Preclinical

Molecular Formula: C19H25N3O3S

Molecular Weight: 375.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(N2CCC(CCOc3ccc(S(C)(=O)=O)cc3)CC2)nn1

Standard InChI:  InChI=1S/C19H25N3O3S/c1-15-3-8-19(21-20-15)22-12-9-16(10-13-22)11-14-25-17-4-6-18(7-5-17)26(2,23)24/h3-8,16H,9-14H2,1-2H3

Standard InChI Key:  PLGHARUUAPKQET-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: 375.49

Molecular Weight (Monoisotopic): 375.1617

AlogP: 2.87

#Rotatable Bonds: 6

Polar Surface Area: 72.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.41

CX LogP: 1.93

CX LogD: 1.93

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -1.75

References

1. Morley A, Tomkinson N, Cook A, MacDonald C, Weaver R, King S, Jenkinson L, Unitt J, McCrae C, Phillips T..  (2011)  Effect of lipophilicity modulation on inhibition of human rhinovirus capsid binders.,  21  (20): [PMID:21907579] [10.1016/j.bmcl.2011.08.083]

2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box,  [10.6019/CHEMBL4513161]

Source

Source(2):

• Scientific Literature
• CO-ADD antimicrobial screening data