ID: ALA4092220

Max Phase: Preclinical

Molecular Formula: C25H29N2NaO9

Molecular Weight: 502.52

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)c2ccc(-c3ccccc3)cc2)O1.[Na+]

Standard InChI:  InChI=1S/C25H30N2O9.Na/c1-14(28)27-20-18(29)12-25(35-2,24(33)34)36-22(20)21(31)19(30)13-26-23(32)17-10-8-16(9-11-17)15-6-4-3-5-7-15;/h3-11,18-22,29-31H,12-13H2,1-2H3,(H,26,32)(H,27,28)(H,33,34);/q;+1/p-1/t18-,19+,20+,21+,22+,25?;/m0./s1

Standard InChI Key:  GZDKJOQPDVOYEU-FQIAXJJASA-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: 502.52

Molecular Weight (Monoisotopic): 502.1951

AlogP: -0.11

#Rotatable Bonds: 9

Polar Surface Area: 174.65

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.98

CX Basic pKa:

CX LogP: 0.29

CX LogD: -3.18

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: 0.42

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