ID: ALA4764715

Max Phase: Preclinical

Molecular Formula: C17H13N5O3S2

Molecular Weight: 399.46

Molecule Type: Unknown

Representations

Canonical SMILES:  CCn1c(=O)c(C(=O)Nc2nnc(-c3nccs3)s2)c(O)c2ccccc21

Standard InChI:  InChI=1S/C17H13N5O3S2/c1-2-22-10-6-4-3-5-9(10)12(23)11(16(22)25)13(24)19-17-21-20-15(27-17)14-18-7-8-26-14/h3-8,23H,2H2,1H3,(H,19,21,24)

Standard InChI Key:  GRHWASHECCCIDY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 399.46

Molecular Weight (Monoisotopic): 399.0460

AlogP: 2.95

#Rotatable Bonds: 4

Polar Surface Area: 110.00

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.22

CX Basic pKa: 0.83

CX LogP: 1.61

CX LogD: -1.14

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -1.84

References

1. Xue W,Li X,Ma G,Zhang H,Chen Y,Kirchmair J,Xia J,Wu S.  (2020)  N-thiadiazole-4-hydroxy-2-quinolone-3-carboxamides bearing heteroaromatic rings as novel antibacterial agents: Design, synthesis, biological evaluation and target identification.,  188  [PMID:31901744] [10.1016/j.ejmech.2019.112022]

Source

Source(1):

• Scientific Literature