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

ID: ALA5279981

Chembl Id: CHEMBL5279981

Max Phase: Preclinical

Molecular Formula: C61H76N6O6

Molecular Weight: 989.31

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCNC(=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/C61H76N6O6/c1-2-3-4-5-6-7-8-9-10-11-12-22-33-62-56(68)49-37-66(38-50(49)57(69)63-53-34-46(53)41-23-16-13-17-24-41)60(72)44-29-31-45(32-30-44)61(73)67-39-51(58(70)64-54-35-47(54)42-25-18-14-19-26-42)52(40-67)59(71)65-55-36-48(55)43-27-20-15-21-28-43/h13-21,23-32,46-55H,2-12,22,33-40H2,1H3,(H,62,68)(H,63,69)(H,64,70)(H,65,71)/t46-,47-,48+,49-,50-,51-,52-,53+,54+,55-/m1/s1

Standard InChI Key:  XLTFUCZYBMEULX-CCHXLGAISA-N

Alternative Forms

1. Parent:

   

   ALA5279981

   ---

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: 989.31

Molecular Weight (Monoisotopic): 988.5826

AlogP: 8.90

#Rotatable Bonds: 25

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: 8.22

CX LogD: 8.22

Aromatic Rings: 4

Heavy Atoms: 73

QED Weighted: 0.05

Np Likeness Score: -0.35

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