ID: ALA4090734

Max Phase: Preclinical

Molecular Formula: C35H40N5NaO8

Molecular Weight: 659.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNCc2ccccc2)O[C@@](OCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)(C(=O)[O-])C[C@@H]1O.[Na+]

Standard InChI:  InChI=1S/C35H41N5O8.Na/c1-23(41)37-31-29(42)19-35(34(45)46,48-33(31)32(44)30(43)21-36-20-24-9-4-2-5-10-24)47-18-8-17-40-22-28(38-39-40)27-15-13-26(14-16-27)25-11-6-3-7-12-25;/h2-7,9-16,22,29-33,36,42-44H,8,17-21H2,1H3,(H,37,41)(H,45,46);/q;+1/p-1/t29-,30+,31+,32+,33+,35+;/m0./s1

Standard InChI Key:  HUQSIIXESMMRMR-NHWAYZLVSA-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: 659.74

Molecular Weight (Monoisotopic): 659.2955

AlogP: 1.97

#Rotatable Bonds: 15

Polar Surface Area: 188.29

Molecular Species: ZWITTERION

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.20

CX Basic pKa: 8.60

CX LogP: 0.25

CX LogD: 0.22

Aromatic Rings: 4

Heavy Atoms: 48

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