ID: ALA5272395

Max Phase: Preclinical

Molecular Formula: C54H58N6O6

Molecular Weight: 887.09

Representations

Canonical SMILES:  O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)C/C=C/CC(=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)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1

Standard InChI:  InChI=1S/C54H58N6O6/c61-49(59-29-41(51(63)55-45-25-37(45)33-15-5-1-6-16-33)42(30-59)52(64)56-46-26-38(46)34-17-7-2-8-18-34)23-13-14-24-50(62)60-31-43(53(65)57-47-27-39(47)35-19-9-3-10-20-35)44(32-60)54(66)58-48-28-40(48)36-21-11-4-12-22-36/h1-22,37-48H,23-32H2,(H,55,63)(H,56,64)(H,57,65)(H,58,66)/b14-13+/t37-,38-,39-,40-,41-,42-,43-,44-,45+,46+,47+,48+/m1/s1

Standard InChI Key:  VKAPVROGCFBKOL-MAVKRTIOSA-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: 887.09

Molecular Weight (Monoisotopic): 886.4418

AlogP: 5.16

#Rotatable Bonds: 16

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: 3.26

CX LogD: 3.26

Aromatic Rings: 4

Heavy Atoms: 66

QED Weighted: 0.11

Np Likeness Score: -0.14

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