ID: ALA4077460

Max Phase: Preclinical

Molecular Formula: C12H20NNaO9

Molecular Weight: 323.30

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)CO)O1.[Na+]

Standard InChI:  InChI=1S/C12H21NO9.Na/c1-5(15)13-8-6(16)3-12(21-2,11(19)20)22-10(8)9(18)7(17)4-14;/h6-10,14,16-18H,3-4H2,1-2H3,(H,13,15)(H,19,20);/q;+1/p-1/t6-,7+,8+,9+,10+,12?;/m0./s1

Standard InChI Key:  WAEZEQUBHGTBMQ-KFUCZZNDSA-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: 323.30

Molecular Weight (Monoisotopic): 323.1216

AlogP: -3.22

#Rotatable Bonds: 6

Polar Surface Area: 165.78

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.07

CX Basic pKa:

CX LogP: -2.92

CX LogD: -6.39

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.29

Np Likeness Score: 1.35

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