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

ID: ALA5268745

Chembl Id: CHEMBL5268745

Max Phase: Preclinical

Molecular Formula: C50H54N6O6

Molecular Weight: 835.02

Names and Identifiers

Canonical SMILES:  CCCNC(=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/C50H54N6O6/c1-2-22-51-45(57)38-26-55(27-39(38)46(58)52-42-23-35(42)30-12-6-3-7-13-30)49(61)33-18-20-34(21-19-33)50(62)56-28-40(47(59)53-43-24-36(43)31-14-8-4-9-15-31)41(29-56)48(60)54-44-25-37(44)32-16-10-5-11-17-32/h3-21,35-44H,2,22-29H2,1H3,(H,51,57)(H,52,58)(H,53,59)(H,54,60)/t35-,36-,37+,38-,39-,40-,41-,42+,43+,44-/m1/s1

Standard InChI Key:  MIPIKLUYFYQJPM-GHJNHPKNSA-N

Alternative Forms

1. Parent:

   

   ALA5268745

   ---

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: 835.02

Molecular Weight (Monoisotopic): 834.4105

AlogP: 4.61

#Rotatable Bonds: 14

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: 3.33

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.15

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