ID: ALA5281226

Max Phase: Preclinical

Molecular Formula: C55H64N6O6

Molecular Weight: 905.15

Representations

Canonical SMILES:  CCCCCCCCNC(=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)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1

Standard InChI:  InChI=1S/C55H64N6O6/c1-2-3-4-5-6-16-27-56-50(62)43-31-60(32-44(43)51(63)57-47-28-40(47)35-17-10-7-11-18-35)54(66)38-23-25-39(26-24-38)55(67)61-33-45(52(64)58-48-29-41(48)36-19-12-8-13-20-36)46(34-61)53(65)59-49-30-42(49)37-21-14-9-15-22-37/h7-15,17-26,40-49H,2-6,16,27-34H2,1H3,(H,56,62)(H,57,63)(H,58,64)(H,59,65)/t40-,41-,42+,43-,44-,45-,46-,47+,48+,49-/m1/s1

Standard InChI Key:  ZKSMPIMHIMQEPW-MPVNJZBCSA-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: 905.15

Molecular Weight (Monoisotopic): 904.4887

AlogP: 6.56

#Rotatable Bonds: 19

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: 5.56

CX LogD: 5.56

Aromatic Rings: 4

Heavy Atoms: 67

QED Weighted: 0.08

Np Likeness Score: -0.38

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