Rac-[4-[2-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-oxidoazonoylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-oxidoazonoylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]phenyl]azinate

ID: ALA5316201

Max Phase: Preclinical

Molecular Formula: C52H52N10O14

Molecular Weight: 1041.04

Names and Identifiers

Canonical SMILES:  O=C(NCCc1ccc([N+](=O)[O-])cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc([N+](=O)[O-])cc4)[C@H](C(=O)NCCc4ccc([N+](=O)[O-])cc4)C3)cc2)C[C@H]1C(=O)NCCc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C52H52N10O14/c63-47(53-25-21-33-1-13-39(14-2-33)59(69)70)43-29-57(30-44(43)48(64)54-26-22-34-3-15-40(16-4-34)60(71)72)51(67)37-9-11-38(12-10-37)52(68)58-31-45(49(65)55-27-23-35-5-17-41(18-6-35)61(73)74)46(32-58)50(66)56-28-24-36-7-19-42(20-8-36)62(75)76/h1-20,43-46H,21-32H2,(H,53,63)(H,54,64)(H,55,65)(H,56,66)/t43-,44-,45-,46-/m1/s1

Standard InChI Key:  OKRWNFHQGQRNQD-AXRJLGSNSA-N

Molfile:  

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M  CHG  8  27   1  28  -1  52   1  53  -1  68   1  69  -1  74   1  76  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5316201

   ---

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

Calculated Properties

Molecular Weight: 1041.04

Molecular Weight (Monoisotopic): 1040.3664

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

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