ID: ALA4090479

Max Phase: Preclinical

Molecular Formula: C40H45N6NaO10S

Molecular Weight: 802.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNS(=O)(=O)c2cccc3c(N(C)C)cccc23)O[C@@](OCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)(C(=O)[O-])C[C@@H]1O.[Na+]

Standard InChI:  InChI=1S/C40H46N6O10S.Na/c1-25(47)42-36-33(48)22-40(39(51)52,55-21-9-20-46-24-31(43-44-46)28-18-16-27(17-19-28)26-10-5-4-6-11-26)56-38(36)37(50)34(49)23-41-57(53,54)35-15-8-12-29-30(35)13-7-14-32(29)45(2)3;/h4-8,10-19,24,33-34,36-38,41,48-50H,9,20-23H2,1-3H3,(H,42,47)(H,51,52);/q;+1/p-1/t33-,34+,36+,37+,38+,40+;/m0./s1

Standard InChI Key:  GUEHGUAIVYOEQH-FJQTYYRKSA-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: 802.91

Molecular Weight (Monoisotopic): 802.2996

AlogP: 2.37

#Rotatable Bonds: 16

Polar Surface Area: 225.67

Molecular Species: ACID

HBA: 13

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.81

CX Basic pKa: 4.63

CX LogP: 1.28

CX LogD: -0.40

Aromatic Rings: 5

Heavy Atoms: 57

QED Weighted: 0.08

Np Likeness Score: -0.52

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