ID: ALA4637734

Max Phase: Preclinical

Molecular Formula: C31H35N3O7

Molecular Weight: 561.64

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Cc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C31H35N3O7/c35-26(33-25(30(37)38)12-4-5-13-32-31(39)40-19-20-8-2-1-3-9-20)17-22-18-27(36)41-29-23-11-7-15-34-14-6-10-21(28(23)34)16-24(22)29/h1-3,8-9,16,18,25H,4-7,10-15,17,19H2,(H,32,39)(H,33,35)(H,37,38)/t25-/m0/s1

Standard InChI Key:  JEURPPAVSGNZDY-VWLOTQADSA-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: 561.64

Molecular Weight (Monoisotopic): 561.2475

AlogP: 3.70

#Rotatable Bonds: 11

Polar Surface Area: 138.18

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.14

CX Basic pKa: 3.79

CX LogP: 2.92

CX LogD: 0.36

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: -0.42

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