ID: ALA4099971

Max Phase: Preclinical

Molecular Formula: C24H29N2NaO9

Molecular Weight: 490.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc2cccc3ccccc23)O1.[Na+]

Standard InChI:  InChI=1S/C24H30N2O9.Na/c1-13(27)26-20-17(28)11-24(34-2,23(32)33)35-22(20)21(31)18(29)12-25-19(30)10-15-8-5-7-14-6-3-4-9-16(14)15;/h3-9,17-18,20-22,28-29,31H,10-12H2,1-2H3,(H,25,30)(H,26,27)(H,32,33);/q;+1/p-1/t17-,18+,20+,21+,22+,24?;/m0./s1

Standard InChI Key:  SKKMGWYBHLGVDK-ZMBPNIJFSA-M

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: 490.51

Molecular Weight (Monoisotopic): 490.1951

AlogP: -0.70

#Rotatable Bonds: 9

Polar Surface Area: 174.65

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.00

CX Basic pKa:

CX LogP: -0.39

CX LogD: -3.86

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: 0.36

References

1. Prescher H, Frank M, Gütgemann S, Kuhfeldt E, Schweizer A, Nitschke L, Watzl C, Brossmer R..  (2017)  Design, Synthesis, and Biological Evaluation of Small, High-Affinity Siglec-7 Ligands: Toward Novel Inhibitors of Cancer Immune Evasion.,  60  (3): [PMID:28103033] [10.1021/acs.jmedchem.6b01111]

Source

Source(1):

• Scientific Literature