ID: ALA5271770

Max Phase: Preclinical

Molecular Formula: C60H58N6O6

Molecular Weight: 959.16

Representations

Canonical SMILES:  O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2cccc3c(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cccc23)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1

Standard InChI:  InChI=1S/C60H58N6O6/c67-55(61-51-27-43(51)35-15-5-1-6-16-35)47-31-65(32-48(47)56(68)62-52-28-44(52)36-17-7-2-8-18-36)59(71)41-25-13-24-40-39(41)23-14-26-42(40)60(72)66-33-49(57(69)63-53-29-45(53)37-19-9-3-10-20-37)50(34-66)58(70)64-54-30-46(54)38-21-11-4-12-22-38/h1-26,43-54H,27-34H2,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54+/m1/s1

Standard InChI Key:  PYCHQWZGGQNKGR-HLYHACLTSA-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: 959.16

Molecular Weight (Monoisotopic): 958.4418

AlogP: 6.91

#Rotatable Bonds: 14

Polar Surface Area: 157.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.41

CX LogD: 5.41

Aromatic Rings: 6

Heavy Atoms: 72

QED Weighted: 0.09

Np Likeness Score: -0.33

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