ID: ALA5289313

Max Phase: Preclinical

Molecular Formula: C20H13ClN2O4S2

Molecular Weight: 444.92

Representations

Canonical SMILES:  O=C(O)CN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S

Standard InChI:  InChI=1S/C20H13ClN2O4S2/c21-13-7-3-1-5-11(13)9-22-14-8-4-2-6-12(14)16(18(22)26)17-19(27)23(10-15(24)25)20(28)29-17/h1-8H,9-10H2,(H,24,25)/b17-16-

Standard InChI Key:  SYRWCMVZBIORDX-MSUUIHNZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 444.92

Molecular Weight (Monoisotopic): 444.0005

AlogP: 3.54

#Rotatable Bonds: 4

Polar Surface Area: 77.92

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.32

CX Basic pKa:

CX LogP: 3.59

CX LogD: 0.16

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -1.57

References

1. He J, Qiao W, An Q, Yang T, Luo Y..  (2020)  Dihydrofolate reductase inhibitors for use as antimicrobial agents.,  195  [PMID:32298876] [10.1016/j.ejmech.2020.112268]

Source

Source(1):

• Scientific Literature