ID: ALA158934

Max Phase: Preclinical

Molecular Formula: C12H16N2O6S

Molecular Weight: 316.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(CSc1cc(CC(N)C(=O)O)cc(O)c1O)C(=O)O

Standard InChI:  InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)

Standard InChI Key:  SXISMOAILJWTID-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: 316.33

Molecular Weight (Monoisotopic): 316.0729

AlogP: -0.44

#Rotatable Bonds: 7

Polar Surface Area: 167.10

Molecular Species: ZWITTERION

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.26

CX Basic pKa: 9.23

CX LogP: -4.79

CX LogD: -4.81

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.29

Np Likeness Score: 0.73

References

1. Ito S, Inoue S, Yamamoto Y, Fujita K..  (1981)  Synthesis and antitumor activity of cysteinyl-3,4-dihydroxyphenylalanines and related compounds.,  24  (6): [PMID:6788955] [10.1021/jm00138a006]

Source

Source(1):

• Scientific Literature