ID: ALA1503347

Max Phase: Preclinical

Molecular Formula: C29H32N4O3S

Molecular Weight: 516.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)NC(=O)C(CSCc2ccccc2C)N3)CC1

Standard InChI:  InChI=1S/C29H32N4O3S/c1-20-7-3-4-8-22(20)18-37-19-25-28(34)31-24-17-21(11-12-23(24)30-25)29(35)33-15-13-32(14-16-33)26-9-5-6-10-27(26)36-2/h3-12,17,25,30H,13-16,18-19H2,1-2H3,(H,31,34)

Standard InChI Key:  UPCUFXXVXPRLTI-UHFFFAOYSA-N

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: 516.67

Molecular Weight (Monoisotopic): 516.2195

AlogP: 4.63

#Rotatable Bonds: 7

Polar Surface Area: 73.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.47

CX Basic pKa: 2.22

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -1.23

References

1. PubChem BioAssay data set, 

2. Dalvit C, Vulpetti A..  (2019)  Ligand-Based Fluorine NMR Screening: Principles and Applications in Drug Discovery Projects.,  62  (5): [PMID:30295487] [10.1021/acs.jmedchem.8b01210]

3. Cramer J..  (2021)  Medicinal chemistry of the myeloid C-type lectin receptors Mincle, Langerin, and DC-SIGN.,  12  (12.0): [PMID:35024612] [10.1039/D1MD00238D]

4. Sethi A, Sanam S, Alvala M..  (2021)  Non-carbohydrate strategies to inhibit lectin proteins with special emphasis on galectins.,  222  [PMID:34146913] [10.1016/j.ejmech.2021.113561]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays