(3S,4S)-N3-decyl-N4-((1S,2R)-2-phenylcyclopropyl)-1-(4-((3S,4S)-3-(((1R,2S)-2-phenylcyclopropyl)carbamoyl)-4-(((1S,2R)-2-phenylcyclopropyl)carbamoyl)pyrrolidine-1-carbonyl)benzoyl)pyrrolidine-3,4-dicarboxamide

ID: ALA5273912

Chembl Id: CHEMBL5273912

Max Phase: Preclinical

Molecular Formula: C57H68N6O6

Molecular Weight: 933.21

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCNC(=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/C57H68N6O6/c1-2-3-4-5-6-7-8-18-29-58-52(64)45-33-62(34-46(45)53(65)59-49-30-42(49)37-19-12-9-13-20-37)56(68)40-25-27-41(28-26-40)57(69)63-35-47(54(66)60-50-31-43(50)38-21-14-10-15-22-38)48(36-63)55(67)61-51-32-44(51)39-23-16-11-17-24-39/h9-17,19-28,42-51H,2-8,18,29-36H2,1H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)/t42-,43-,44+,45-,46-,47-,48-,49+,50+,51-/m1/s1

Standard InChI Key:  HGQQFDBEEZYZIH-OBBFMWSNSA-N

Alternative Forms

1. Parent:

   

   ALA5273912

   ---

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: 933.21

Molecular Weight (Monoisotopic): 932.5200

AlogP: 7.34

#Rotatable Bonds: 21

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: 6.45

CX LogD: 6.45

Aromatic Rings: 4

Heavy Atoms: 69

QED Weighted: 0.06

Np Likeness Score: -0.37

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