ID: ALA4094130

Max Phase: Preclinical

Molecular Formula: C28H33N4NaO9

Molecular Weight: 570.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)(C(=O)[O-])C[C@@H]1O.[Na+]

Standard InChI:  InChI=1S/C28H34N4O9.Na/c1-17(34)29-24-22(35)14-28(27(38)39,41-26(24)25(37)23(36)16-33)40-13-5-12-32-15-21(30-31-32)20-10-8-19(9-11-20)18-6-3-2-4-7-18;/h2-4,6-11,15,22-26,33,35-37H,5,12-14,16H2,1H3,(H,29,34)(H,38,39);/q;+1/p-1/t22-,23+,24+,25+,26+,28+;/m0./s1

Standard InChI Key:  IKCTWRRDQJUJKH-GWDSEHCUSA-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: 570.60

Molecular Weight (Monoisotopic): 570.2326

AlogP: 0.17

#Rotatable Bonds: 12

Polar Surface Area: 196.49

Molecular Species: ACID

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.12

CX Basic pKa:

CX LogP: 0.67

CX LogD: -2.79

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.16

Np Likeness Score: 0.01

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