(3S,4S)-N3-dodecyl-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: ALA5267649

Chembl Id: CHEMBL5267649

Max Phase: Preclinical

Molecular Formula: C59H72N6O6

Molecular Weight: 961.26

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCNC(=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/C59H72N6O6/c1-2-3-4-5-6-7-8-9-10-20-31-60-54(66)47-35-64(36-48(47)55(67)61-51-32-44(51)39-21-14-11-15-22-39)58(70)42-27-29-43(30-28-42)59(71)65-37-49(56(68)62-52-33-45(52)40-23-16-12-17-24-40)50(38-65)57(69)63-53-34-46(53)41-25-18-13-19-26-41/h11-19,21-30,44-53H,2-10,20,31-38H2,1H3,(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t44-,45-,46+,47-,48-,49-,50-,51+,52+,53-/m1/s1

Standard InChI Key:  NVVAHCDYBZXBLB-KKFUNUIHSA-N

Alternative Forms

1. Parent:

   

   ALA5267649

   ---

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: 961.26

Molecular Weight (Monoisotopic): 960.5513

AlogP: 8.12

#Rotatable Bonds: 23

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: 7.34

CX LogD: 7.34

Aromatic Rings: 4

Heavy Atoms: 71

QED Weighted: 0.06

Np Likeness Score: -0.36

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