ID: ALA4632747

Max Phase: Preclinical

Molecular Formula: C34H35N3O7

Molecular Weight: 597.67

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)c1ccc2c(CC(=O)NCCCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc(=O)oc2c1

Standard InChI:  InChI=1S/C34H35N3O7/c1-37(2)22-14-15-23-21(18-32(39)44-30(23)19-22)17-31(38)35-16-8-7-13-29(33(40)41)36-34(42)43-20-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h3-6,9-12,14-15,18-19,28-29H,7-8,13,16-17,20H2,1-2H3,(H,35,38)(H,36,42)(H,40,41)/t29-/m0/s1

Standard InChI Key:  SGUIXMIVPQTMAT-LJAQVGFWSA-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: 597.67

Molecular Weight (Monoisotopic): 597.2475

AlogP: 4.68

#Rotatable Bonds: 12

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: 3.93

CX Basic pKa: 3.22

CX LogP: 3.77

CX LogD: 1.01

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: -0.44

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