ID: ALA215165

Max Phase: Preclinical

Molecular Formula: C19H22N2O4S2

Molecular Weight: 406.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1cccs1)NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C19H22N2O4S2/c22-17(12-14-7-4-10-27-14)20-15(8-9-26)18(23)21-16(19(24)25)11-13-5-2-1-3-6-13/h1-7,10,15-16,26H,8-9,11-12H2,(H,20,22)(H,21,23)(H,24,25)/t15?,16-/m1/s1

Standard InChI Key:  QCIHYIRXTNDOQK-OEMAIJDKSA-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: 406.53

Molecular Weight (Monoisotopic): 406.1021

AlogP: 1.91

#Rotatable Bonds: 10

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.39

CX Basic pKa:

CX LogP: 2.37

CX LogD: -0.52

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: -0.73

References

1. Sun Q, Law A, Crowder MW, Geysen HM..  (2006)  Homo-cysteinyl peptide inhibitors of the L1 metallo-beta-lactamase, and SAR as determined by combinatorial library synthesis.,  16  (19): [PMID:16875814] [10.1016/j.bmcl.2006.07.001]

Source

Source(1):

• Scientific Literature