ID: ALA5266045

Max Phase: Preclinical

Molecular Formula: C52H56N6O7

Molecular Weight: 877.06

Representations

Canonical SMILES:  O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)COCC(=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/C52H56N6O7/c59-47(57-25-39(49(61)53-43-21-35(43)31-13-5-1-6-14-31)40(26-57)50(62)54-44-22-36(44)32-15-7-2-8-16-32)29-65-30-48(60)58-27-41(51(63)55-45-23-37(45)33-17-9-3-10-18-33)42(28-58)52(64)56-46-24-38(46)34-19-11-4-12-20-34/h1-20,35-46H,21-30H2,(H,53,61)(H,54,62)(H,55,63)(H,56,64)/t35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+/m1/s1

Standard InChI Key:  YKIYEBJRCUOEGF-BDJQJBLGSA-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: 877.06

Molecular Weight (Monoisotopic): 876.4210

AlogP: 3.84

#Rotatable Bonds: 16

Polar Surface Area: 166.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 4

Heavy Atoms: 65

QED Weighted: 0.13

Np Likeness Score: -0.31

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