ID: ALA5279150

Max Phase: Preclinical

Molecular Formula: C62H88N6O6

Molecular Weight: 1013.42

Representations

Canonical SMILES:  CCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)NCCCCCCCCCCCC

Standard InChI:  InChI=1S/C62H88N6O6/c1-3-5-7-9-11-13-15-17-19-27-37-63-57(69)51-41-67(42-52(51)58(70)64-38-28-20-18-16-14-12-10-8-6-4-2)61(73)47-33-35-48(36-34-47)62(74)68-43-53(59(71)65-55-39-49(55)45-29-23-21-24-30-45)54(44-68)60(72)66-56-40-50(56)46-31-25-22-26-32-46/h21-26,29-36,49-56H,3-20,27-28,37-44H2,1-2H3,(H,63,69)(H,64,70)(H,65,71)(H,66,72)/t49-,50+,51-,52-,53-,54-,55+,56-/m1/s1

Standard InChI Key:  BMVAZXKLJXZCNL-QKRYWYSASA-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: 1013.42

Molecular Weight (Monoisotopic): 1012.6765

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