ID: ALA5269956

Max Phase: Preclinical

Molecular Formula: C40H42N4O8

Molecular Weight: 706.80

Representations

Canonical SMILES:  COC(=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)OC)C3)cc2)C[C@H]1C(=O)N[C@@H]1C[C@H]1c1ccccc1

Standard InChI:  InChI=1S/C40H42N4O8/c1-51-39(49)31-21-43(19-29(31)35(45)41-33-17-27(33)23-9-5-3-6-10-23)37(47)25-13-15-26(16-14-25)38(48)44-20-30(32(22-44)40(50)52-2)36(46)42-34-18-28(34)24-11-7-4-8-12-24/h3-16,27-34H,17-22H2,1-2H3,(H,41,45)(H,42,46)/t27-,28-,29+,30+,31+,32+,33+,34+/m0/s1

Standard InChI Key:  ITYIDULCNVBRMW-AQQBKGSASA-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: 706.80

Molecular Weight (Monoisotopic): 706.3003

AlogP: 2.75

#Rotatable Bonds: 10

Polar Surface Area: 151.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.31

Np Likeness Score: -0.37

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