ID: ALA4096201

Max Phase: Preclinical

Molecular Formula: C30H38N5NaO10S

Molecular Weight: 661.73

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C30H39N5O10S.Na/c1-3-46(42,43)31-17-25(38)27(39)28-26(32-19(2)36)24(37)16-30(45-28,29(40)41)44-15-7-14-35-18-23(33-34-35)22-12-10-21(11-13-22)20-8-5-4-6-9-20;/h4-6,8-13,18,24-28,31,37-39H,3,7,14-17H2,1-2H3,(H,32,36)(H,40,41);/q;+1/p-1/t24-,25+,26+,27+,28+,30+;/m0./s1

Standard InChI Key:  OSTMNYNAJLDBOS-ZEOHCEFUSA-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: 661.73

Molecular Weight (Monoisotopic): 661.2418

AlogP: 0.12

#Rotatable Bonds: 15

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: 0.38

CX LogD: -3.11

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.12

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