ID: ALA4177335

Max Phase: Preclinical

Molecular Formula: C13H17N3O3S

Molecular Weight: 295.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C(CCCC(=O)O)=N/NC(N)=S)cc1

Standard InChI:  InChI=1S/C13H17N3O3S/c1-19-10-7-5-9(6-8-10)11(15-16-13(14)20)3-2-4-12(17)18/h5-8H,2-4H2,1H3,(H,17,18)(H3,14,16,20)/b15-11+

Standard InChI Key:  XKCHNBCAWVDHHO-RVDMUPIBSA-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: 295.36

Molecular Weight (Monoisotopic): 295.0991

AlogP: 1.49

#Rotatable Bonds: 7

Polar Surface Area: 96.94

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.22

CX Basic pKa: 2.07

CX LogP: 1.62

CX LogD: -1.40

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.40

Np Likeness Score: -0.92

References

1. Ferreira FB, Pereira TM, Souza DLN, Lopes DS, Freitas V, Ávila VMR, Kümmerle AE, Sant'Anna CMR..  (2017)  Structure-Based Discovery of Thiosemicarbazone Metalloproteinase Inhibitors for Hemorrhage Treatment in Snakebites.,  8  (11): [PMID:29152044] [10.1021/acsmedchemlett.7b00186]

Source

Source(1):

• Scientific Literature