(3S,4S)-N3-butyl-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: ALA5266783

Chembl Id: CHEMBL5266783

Max Phase: Preclinical

Molecular Formula: C51H56N6O6

Molecular Weight: 849.04

Names and Identifiers

Canonical SMILES:  CCCCNC(=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/C51H56N6O6/c1-2-3-23-52-46(58)39-27-56(28-40(39)47(59)53-43-24-36(43)31-13-7-4-8-14-31)50(62)34-19-21-35(22-20-34)51(63)57-29-41(48(60)54-44-25-37(44)32-15-9-5-10-16-32)42(30-57)49(61)55-45-26-38(45)33-17-11-6-12-18-33/h4-22,36-45H,2-3,23-30H2,1H3,(H,52,58)(H,53,59)(H,54,60)(H,55,61)/t36-,37-,38+,39-,40-,41-,42-,43+,44+,45-/m1/s1

Standard InChI Key:  HTODWWXMZCRGHA-MGTSSXCFSA-N

Alternative Forms

1. Parent:

   

   ALA5266783

   ---

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: 849.04

Molecular Weight (Monoisotopic): 848.4261

AlogP: 5.00

#Rotatable Bonds: 15

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: 3.78

CX LogD: 3.78

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.12

Np Likeness Score: -0.45

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