ID: ALA5270734

Max Phase: Preclinical

Molecular Formula: C58H60N6O6

Molecular Weight: 937.15

Representations

Canonical SMILES:  Cc1cc(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)c(C)cc1C(=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/C58H60N6O6/c1-33-23-40(58(70)64-31-47(55(67)61-51-27-43(51)37-19-11-5-12-20-37)48(32-64)56(68)62-52-28-44(52)38-21-13-6-14-22-38)34(2)24-39(33)57(69)63-29-45(53(65)59-49-25-41(49)35-15-7-3-8-16-35)46(30-63)54(66)60-50-26-42(50)36-17-9-4-10-18-36/h3-24,41-52H,25-32H2,1-2H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)/t41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+/m1/s1

Standard InChI Key:  DKCQGOIOFIGLDX-XVLAHCRKSA-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: 937.15

Molecular Weight (Monoisotopic): 936.4574

AlogP: 6.37

#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: 5.45

CX LogD: 5.45

Aromatic Rings: 5

Heavy Atoms: 70

QED Weighted: 0.10

Np Likeness Score: -0.34

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