ID: ALA347510

Max Phase: Preclinical

Molecular Formula: C8H14N2O2S

Molecular Weight: 202.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(N)C(=S)N1CCCC1C(=O)O

Standard InChI:  InChI=1S/C8H14N2O2S/c1-5(9)7(13)10-4-2-3-6(10)8(11)12/h5-6H,2-4,9H2,1H3,(H,11,12)

Standard InChI Key:  QCOFXURALSTHIV-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: 202.28

Molecular Weight (Monoisotopic): 202.0776

AlogP: 0.21

#Rotatable Bonds: 2

Polar Surface Area: 66.56

Molecular Species: ZWITTERION

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.10

CX Basic pKa: 9.63

CX LogP: -2.22

CX LogD: -2.22

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.63

Np Likeness Score: -0.43

References

1. Gebauer S, Knütter I, Hartrodt B, Brandsch M, Neubert K, Thondorf I..  (2003)  Three-dimensional quantitative structure-activity relationship analyses of peptide substrates of the mammalian H+/peptide cotransporter PEPT1.,  46  (26): [PMID:14667225] [10.1021/jm030976x]

2. Brandsch M, Thunecke F, Küllertz G, Schutkowski M, Fischer G, Neubert K..  (1998)  Evidence for the absolute conformational specificity of the intestinal H+/peptide symporter, PEPT1.,  273  (1): [PMID:9461567] [10.1074/jbc.273.7.3861]

Source

Source(2):

• Scientific Literature
• TP-search Transporter Database