ID: ALA4060254

Max Phase: Preclinical

Molecular Formula: C29H36N5NaO10S

Molecular Weight: 647.71

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C29H37N5O10S.Na/c1-18(35)31-25-23(36)15-29(28(39)40,44-27(25)26(38)24(37)16-30-45(2,41)42)43-14-6-13-34-17-22(32-33-34)21-11-9-20(10-12-21)19-7-4-3-5-8-19;/h3-5,7-12,17,23-27,30,36-38H,6,13-16H2,1-2H3,(H,31,35)(H,39,40);/q;+1/p-1/t23-,24+,25+,26+,27+,29+;/m0./s1

Standard InChI Key:  JUZPERZWVAWITJ-IKXLCDCVSA-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: 647.71

Molecular Weight (Monoisotopic): 647.2261

AlogP: -0.27

#Rotatable Bonds: 14

Polar Surface Area: 222.43

Molecular Species: ACID

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.86

CX Basic pKa:

CX LogP: -0.12

CX LogD: -3.61

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.12

Np Likeness Score: -0.30

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