ID: ALA4087582

Max Phase: Preclinical

Molecular Formula: C36H40N5NaO9

Molecular Weight: 687.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)Cc2ccccc2)O[C@@](OCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)(C(=O)[O-])C[C@@H]1O.[Na+]

Standard InChI:  InChI=1S/C36H41N5O9.Na/c1-23(42)38-32-29(43)20-36(35(47)48,50-34(32)33(46)30(44)21-37-31(45)19-24-9-4-2-5-10-24)49-18-8-17-41-22-28(39-40-41)27-15-13-26(14-16-27)25-11-6-3-7-12-25;/h2-7,9-16,22,29-30,32-34,43-44,46H,8,17-21H2,1H3,(H,37,45)(H,38,42)(H,47,48);/q;+1/p-1/t29-,30+,32+,33+,34+,36+;/m0./s1

Standard InChI Key:  DTFAGNCZZRHRDQ-XFQLFGGUSA-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: 687.75

Molecular Weight (Monoisotopic): 687.2904

AlogP: 1.53

#Rotatable Bonds: 15

Polar Surface Area: 205.36

Molecular Species: ACID

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.07

CX Basic pKa:

CX LogP: 2.21

CX LogD: -1.25

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: -0.22

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