ID: ALA4099130

Max Phase: Preclinical

Molecular Formula: C28H35N6NaO10S

Molecular Weight: 648.69

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C28H36N6O10S.Na/c1-17(35)31-24-22(36)14-28(27(39)40,44-26(24)25(38)23(37)15-30-45(29,41)42)43-13-5-12-34-16-21(32-33-34)20-10-8-19(9-11-20)18-6-3-2-4-7-18;/h2-4,6-11,16,22-26,30,36-38H,5,12-15H2,1H3,(H,31,35)(H,39,40)(H2,29,41,42);/q;+1/p-1/t22-,23+,24+,25+,26+,28+;/m0./s1

Standard InChI Key:  SBXABUGNUSCAEA-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: 648.69

Molecular Weight (Monoisotopic): 648.2214

AlogP: -1.03

#Rotatable Bonds: 14

Polar Surface Area: 248.45

Molecular Species: ACID

HBA: 12

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.87

CX Basic pKa:

CX LogP: -0.58

CX LogD: -4.07

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.10

Np Likeness Score: -0.26

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