ID: ALA4646356

Max Phase: Preclinical

Molecular Formula: C28H23NO7S

Molecular Weight: 517.56

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(N[C@@H](CSCc1cc(=O)oc2cc(O)ccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21

Standard InChI:  InChI=1S/C28H23NO7S/c30-17-9-10-18-16(11-26(31)36-25(18)12-17)14-37-15-24(27(32)33)29-28(34)35-13-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,23-24,30H,13-15H2,(H,29,34)(H,32,33)/t24-/m0/s1

Standard InChI Key:  TZLYIRRLSAYOFA-DEOSSOPVSA-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: 517.56

Molecular Weight (Monoisotopic): 517.1195

AlogP: 4.72

#Rotatable Bonds: 8

Polar Surface Area: 126.07

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.41

CX Basic pKa:

CX LogP: 4.39

CX LogD: 0.84

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -0.13

References

1. Dubois L, Pietrancosta N, Cabaye A, Fanget I, Debacker C, Gilormini PA, Dansette PM, Dairou J, Biot C, Froissart R, Goupil-Lamy A, Bertrand HO, Acher FC, McCort-Tranchepain I, Gasnier B, Anne C..  (2020)  Amino Acids Bearing Aromatic or Heteroaromatic Substituents as a New Class of Ligands for the Lysosomal Sialic Acid Transporter Sialin.,  63  (15): [PMID:32608236] [10.1021/acs.jmedchem.9b02119]

Source

Source(1):

• Scientific Literature