ID: ALA4063550

Max Phase: Preclinical

Molecular Formula: C28H35N7Na2O12S2

Molecular Weight: 727.77

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C28H36N7O12S2.2Na/c1-17(36)31-24-22(37)14-28(27(40)41,47-26(24)25(39)23(38)15-30-49(44,45)34-48(29,42)43)46-13-5-12-35-16-21(32-33-35)20-10-8-19(9-11-20)18-6-3-2-4-7-18;;/h2-4,6-11,16,22-26,30,37-39H,5,12-15H2,1H3,(H,31,36)(H,40,41)(H2,29,42,43);;/q-1;2*+1/p-1/t22-,23+,24+,25+,26+,28+;;/m0../s1

Standard InChI Key:  KZRHRALDUZGXNU-XDMMMONNSA-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: 727.77

Molecular Weight (Monoisotopic): 727.1942

AlogP: -2.20

#Rotatable Bonds: 16

Polar Surface Area: 294.62

Molecular Species: ACID

HBA: 14

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -0.20

CX Basic pKa: 2.07

CX LogP: -1.56

CX LogD: -5.27

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.07

Np Likeness Score: -0.27

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