ID: ALA5280186

Max Phase: Preclinical

Molecular Formula: C59H112N10O13S

Molecular Weight: 1201.67

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)N[C@H](CSCC(COC(=O)CCCCC)OC(=O)CCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C59H112N10O13S/c1-4-7-10-11-12-13-14-15-16-17-20-33-51(71)64-50(43-83-42-44(82-53(73)35-19-9-6-3)41-81-52(72)34-18-8-5-2)58(78)69-49(40-70)57(77)67-46(30-22-26-37-61)55(75)65-45(29-21-25-36-60)54(74)66-47(31-23-27-38-62)56(76)68-48(59(79)80)32-24-28-39-63/h44-50,70H,4-43,60-63H2,1-3H3,(H,64,71)(H,65,75)(H,66,74)(H,67,77)(H,68,76)(H,69,78)(H,79,80)/t44?,45-,46-,47-,48-,49-,50+/m0/s1

Standard InChI Key:  BBESBJJFGXZVCR-WPGBPMDHSA-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: 1201.67

Molecular Weight (Monoisotopic): 1200.8131

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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