ID: ALA4130029

Max Phase: Preclinical

Molecular Formula: C25H24N4O2S2

Molecular Weight: 476.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(NC(=O)CN2C(=O)/C(=C/c3c4ccccc4cc4ccccc34)SC2=S)CC1

Standard InChI:  InChI=1S/C25H24N4O2S2/c1-27-10-12-28(13-11-27)26-23(30)16-29-24(31)22(33-25(29)32)15-21-19-8-4-2-6-17(19)14-18-7-3-5-9-20(18)21/h2-9,14-15H,10-13,16H2,1H3,(H,26,30)/b22-15-

Standard InChI Key:  VWQNLBYUBPJQEA-JCMHNJIXSA-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: 476.63

Molecular Weight (Monoisotopic): 476.1341

AlogP: 3.47

#Rotatable Bonds: 4

Polar Surface Area: 55.89

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.07

CX Basic pKa: 6.97

CX LogP: 3.33

CX LogD: 3.19

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.35

Np Likeness Score: -1.42

References

1. Zhang D, Markoulides MS, Stepanovs D, Rydzik AM, El-Hussein A, Bon C, Kamps JJAG, Umland KD, Collins PM, Cahill ST, Wang DY, von Delft F, Brem J, McDonough MA, Schofield CJ..  (2018)  Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-β-lactamases.,  26  (11): [PMID:29655609] [10.1016/j.bmc.2018.02.043]

Source

Source(1):

• Scientific Literature