ID: ALA5266820

Max Phase: Preclinical

Molecular Formula: C37H65N3O5S

Molecular Weight: 664.01

Representations

Canonical SMILES:  CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCc1ccncc1)OC(=O)CCCCCCCCCCC

Standard InChI:  InChI=1S/C37H65N3O5S/c1-3-5-7-9-11-13-15-17-19-21-35(41)44-29-33(45-36(42)22-20-18-16-14-12-10-8-6-4-2)30-46-31-34(38)37(43)40-28-25-32-23-26-39-27-24-32/h23-24,26-27,33-34H,3-22,25,28-31,38H2,1-2H3,(H,40,43)/t33-,34-/m1/s1

Standard InChI Key:  DHSHKBHXXPDACG-KKLWWLSJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 664.01

Molecular Weight (Monoisotopic): 663.4645

AlogP: 8.10

#Rotatable Bonds: 31

Polar Surface Area: 120.61

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.06

CX LogP: 8.77

CX LogD: 8.03

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.06

Np Likeness Score: 0.12

References

1. Kaur A, Kaushik D, Piplani S, Mehta SK, Petrovsky N, Salunke DB..  (2021)  TLR2 Agonistic Small Molecules: Detailed Structure-Activity Relationship, Applications, and Future Prospects.,  64  (1.0): [PMID:33346636] [10.1021/acs.jmedchem.0c01627]

Source

Source(1):

• Scientific Literature