ID: ALA106454

Max Phase: Preclinical

Molecular Formula: C17H12Cl2O3

Molecular Weight: 335.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)/C=C/C=C/c1cccc(Oc2cc(Cl)cc(Cl)c2)c1

Standard InChI:  InChI=1S/C17H12Cl2O3/c18-13-9-14(19)11-16(10-13)22-15-6-3-5-12(8-15)4-1-2-7-17(20)21/h1-11H,(H,20,21)/b4-1+,7-2+

Standard InChI Key:  USZYEMBPSMQPPK-BQJQTIKASA-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: 335.19

Molecular Weight (Monoisotopic): 334.0163

AlogP: 5.44

#Rotatable Bonds: 5

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.87

CX Basic pKa:

CX LogP: 5.37

CX LogD: 2.14

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.58

Np Likeness Score: -0.05

References

1. Hajduk PJ, Dinges J, Miknis GF, Merlock M, Middleton T, Kempf DJ, Egan DA, Walter KA, Robins TS, Shuker SB, Holzman TF, Fesik SW..  (1997)  NMR-based discovery of lead inhibitors that block DNA binding of the human papillomavirus E2 protein.,  40  (20): [PMID:9379433] [10.1021/jm9703404]

2. Erlanson DA, McDowell RS, O'Brien T..  (2004)  Fragment-based drug discovery.,  47  (14): [PMID:15214773] [10.1021/jm040031v]

3. 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