ID: ALA4092833

Max Phase: Preclinical

Molecular Formula: C32H42N5NaO10S

Molecular Weight: 689.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCS(=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/C32H43N5O10S.Na/c1-3-4-17-48(44,45)33-19-27(40)29(41)30-28(34-21(2)38)26(39)18-32(47-30,31(42)43)46-16-8-15-37-20-25(35-36-37)24-13-11-23(12-14-24)22-9-6-5-7-10-22;/h5-7,9-14,20,26-30,33,39-41H,3-4,8,15-19H2,1-2H3,(H,34,38)(H,42,43);/q;+1/p-1/t26-,27+,28+,29+,30+,32+;/m0./s1

Standard InChI Key:  DMULKMJJGNAJOB-GRIGYTIASA-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: 689.79

Molecular Weight (Monoisotopic): 689.2731

AlogP: 0.90

#Rotatable Bonds: 17

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: 1.35

CX LogD: -2.14

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.11

Np Likeness Score: -0.39

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