ID: ALA5269670

Max Phase: Preclinical

Molecular Formula: C46H56N6O6

Molecular Weight: 788.99

Representations

Canonical SMILES:  CCCCNC(=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)NCCCC

Standard InChI:  InChI=1S/C46H56N6O6/c1-3-5-21-47-41(53)35-25-51(26-36(35)42(54)48-22-6-4-2)45(57)31-17-19-32(20-18-31)46(58)52-27-37(43(55)49-39-23-33(39)29-13-9-7-10-14-29)38(28-52)44(56)50-40-24-34(40)30-15-11-8-12-16-30/h7-20,33-40H,3-6,21-28H2,1-2H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t33-,34+,35-,36-,37-,38-,39+,40-/m1/s1

Standard InChI Key:  ZQURGVDHDGKYDB-UEKGFGGTSA-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: 788.99

Molecular Weight (Monoisotopic): 788.4261

AlogP: 4.24

#Rotatable Bonds: 16

Polar Surface Area: 157.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.16

Np Likeness Score: -0.49

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