ID: ALA4434775

Max Phase: Preclinical

Molecular Formula: C17H24N4OS2

Molecular Weight: 364.54

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1CCc2c(sc3nc(SCCN4CCCC4)n(N)c(=O)c23)C1

Standard InChI:  InChI=1S/C17H24N4OS2/c1-11-4-5-12-13(10-11)24-15-14(12)16(22)21(18)17(19-15)23-9-8-20-6-2-3-7-20/h11H,2-10,18H2,1H3/t11-/m0/s1

Standard InChI Key:  JWIHJQJNIKCKKN-NSHDSACASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 364.54

Molecular Weight (Monoisotopic): 364.1392

AlogP: 2.48

#Rotatable Bonds: 4

Polar Surface Area: 64.15

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.67

CX LogP: 3.83

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: -2.28

References

1. Wu DM, Wang YJ, Fan SH, Zhang ZF, Shan Q, Lu J, Chen GQ, Zheng YL..  (2019)  High-throughput screening of novel pyruvate dehydrogenase kinases inhibitors and biological evaluation of their in vitro and in vivo antiproliferative activity.,  164  [PMID:30597326] [10.1016/j.ejmech.2018.12.051]

2. Wu DM, Wang YJ, Fan SH, Zhang ZF, Shan Q, Lu J, Chen GQ, Zheng YL..  (2019)  High-throughput screening of novel pyruvate dehydrogenase kinases inhibitors and biological evaluation of their in vitro and in vivo antiproliferative activity.,  164  [PMID:30597326] [10.1016/j.ejmech.2018.12.051]

Source

Source(1):

• Scientific Literature