ID: ALA3752212

Max Phase: Preclinical

Molecular Formula: C13H19N3O4S

Molecular Weight: 313.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NC(CSCc1nc(C)c(CO)nc1C)C(=O)O

Standard InChI:  InChI=1S/C13H19N3O4S/c1-7-10(4-17)14-8(2)11(15-7)5-21-6-12(13(19)20)16-9(3)18/h12,17H,4-6H2,1-3H3,(H,16,18)(H,19,20)

Standard InChI Key:  UAVANFFLSCJVSC-UHFFFAOYSA-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: 313.38

Molecular Weight (Monoisotopic): 313.1096

AlogP: 0.41

#Rotatable Bonds: 7

Polar Surface Area: 112.41

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.33

CX Basic pKa: 0.79

CX LogP: -1.69

CX LogD: -5.11

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: -0.32

References

1. Zhu HH, Chen YQ, Cheng D, Li W, Wang TL, Wen HM, Chen L, Liu J..  (2016)  Synthesis and positive inotropic activity evaluation of liguzinediol metabolites.,  26  (3): [PMID:26725025] [10.1016/j.bmcl.2015.12.072]

2. Zhu HH, Chen YQ, Cheng D, Li W, Wang TL, Wen HM, Chen L, Liu J..  (2016)  Synthesis and positive inotropic activity evaluation of liguzinediol metabolites.,  26  (3): [PMID:26725025] [10.1016/j.bmcl.2015.12.072]

Source

Source(1):

• Scientific Literature