ID: ALA5270396

Max Phase: Preclinical

Molecular Formula: C56H57N7O6

Molecular Weight: 924.12

Representations

Canonical SMILES:  Nc1cc(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/C56H57N7O6/c57-46-23-36(55(68)62-28-42(51(64)58-47-24-38(47)32-13-5-1-6-14-32)43(29-62)52(65)59-48-25-39(48)33-15-7-2-8-16-33)21-22-37(46)56(69)63-30-44(53(66)60-49-26-40(49)34-17-9-3-10-18-34)45(31-63)54(67)61-50-27-41(50)35-19-11-4-12-20-35/h1-23,38-45,47-50H,24-31,57H2,(H,58,64)(H,59,65)(H,60,66)(H,61,67)/t38-,39-,40-,41-,42-,43-,44-,45-,47+,48+,49+,50+/m1/s1

Standard InChI Key:  MNWBOJOXZHPRQY-NGNRVXSZSA-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: 924.12

Molecular Weight (Monoisotopic): 923.4370

AlogP: 5.33

#Rotatable Bonds: 14

Polar Surface Area: 183.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa:

CX Basic pKa: 1.63

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 5

Heavy Atoms: 69

QED Weighted: 0.09

Np Likeness Score: -0.40

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