ID: ALA3309760

Max Phase: Preclinical

Molecular Formula: C25H20N2O5S2

Molecular Weight: 492.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(Oc2ccc(NC(=O)CN3C(=O)/C(=C/c4cccc(O)c4O)SC3=S)cc2)cc1

Standard InChI:  InChI=1S/C25H20N2O5S2/c1-15-5-9-18(10-6-15)32-19-11-7-17(8-12-19)26-22(29)14-27-24(31)21(34-25(27)33)13-16-3-2-4-20(28)23(16)30/h2-13,28,30H,14H2,1H3,(H,26,29)/b21-13-

Standard InChI Key:  BXEYEGVRESMXSL-BKUYFWCQSA-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: 492.58

Molecular Weight (Monoisotopic): 492.0814

AlogP: 5.04

#Rotatable Bonds: 6

Polar Surface Area: 99.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.09

CX Basic pKa:

CX LogP: 5.28

CX LogD: 5.27

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -1.46

References

1. Zinglé C, Tritsch D, Grosdemange-Billiard C, Rohmer M..  (2014)  Catechol-rhodanine derivatives: Specific and promiscuous inhibitors of Escherichia coli deoxyxylulose phosphate reductoisomerase (DXR).,  22  (14): [PMID:24890653] [10.1016/j.bmc.2014.05.004]

Source

Source(1):

• Scientific Literature