ID: ALA4640605

Max Phase: Preclinical

Molecular Formula: C29H35N3O7

Molecular Weight: 537.61

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(CC)c1ccc2c(CC(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)O)cc(=O)oc2c1

Standard InChI:  InChI=1S/C29H35N3O7/c1-3-32(4-2)22-13-14-23-21(17-27(34)39-25(23)18-22)16-26(33)31-24(28(35)36)12-8-9-15-30-29(37)38-19-20-10-6-5-7-11-20/h5-7,10-11,13-14,17-18,24H,3-4,8-9,12,15-16,19H2,1-2H3,(H,30,37)(H,31,33)(H,35,36)/t24-/m0/s1

Standard InChI Key:  IOPUDHOFKNTHBV-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: 537.61

Molecular Weight (Monoisotopic): 537.2475

AlogP: 3.85

#Rotatable Bonds: 14

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: 3.35

CX Basic pKa: 4.28

CX LogP: 2.43

CX LogD: 0.13

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -0.52

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