ID: ALA5268164

Max Phase: Preclinical

Molecular Formula: C59H59N7O6

Molecular Weight: 962.16

Representations

Canonical SMILES:  C#CCNc1cc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)ccc1C(=O)N1C[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)[C@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1

Standard InChI:  InChI=1S/C59H59N7O6/c1-2-25-60-49-26-39(58(71)65-31-45(54(67)61-50-27-41(50)35-15-7-3-8-16-35)46(32-65)55(68)62-51-28-42(51)36-17-9-4-10-18-36)23-24-40(49)59(72)66-33-47(56(69)63-52-29-43(52)37-19-11-5-12-20-37)48(34-66)57(70)64-53-30-44(53)38-21-13-6-14-22-38/h1,3-24,26,41-48,50-53,60H,25,27-34H2,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t41-,42-,43-,44-,45-,46-,47-,48-,50+,51+,52+,53+/m1/s1

Standard InChI Key:  MCNMMHSPEJOHEP-ANVJNYDCSA-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: 962.16

Molecular Weight (Monoisotopic): 961.4527

AlogP: 5.80

#Rotatable Bonds: 16

Polar Surface Area: 169.05

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.69

CX Basic pKa: 0.22

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 5

Heavy Atoms: 72

QED Weighted: 0.08

Np Likeness Score: -0.52

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