ID: ALA5280509

Max Phase: Preclinical

Molecular Formula: C63H120N10O13S

Molecular Weight: 1257.78

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)N[C@H](CSCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC)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/C63H120N10O13S/c1-4-7-10-13-14-15-16-17-18-21-22-37-55(75)68-54(47-87-46-48(86-57(77)39-24-20-12-9-6-3)45-85-56(76)38-23-19-11-8-5-2)62(82)73-53(44-74)61(81)71-50(34-26-30-41-65)59(79)69-49(33-25-29-40-64)58(78)70-51(35-27-31-42-66)60(80)72-52(63(83)84)36-28-32-43-67/h48-54,74H,4-47,64-67H2,1-3H3,(H,68,75)(H,69,79)(H,70,78)(H,71,81)(H,72,80)(H,73,82)(H,83,84)/t48?,49-,50-,51-,52-,53-,54+/m0/s1

Standard InChI Key:  YPDWZZYKXNESMQ-CKHFLOQWSA-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: 1257.78

Molecular Weight (Monoisotopic): 1256.8757

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