methyl (3S,4S)-4-(((1S,2R)-2-phenylcyclopropyl)carbamoyl)-1-(4-((3S,4S)-3-(((1R,2S)-2-phenylcyclopropyl)carbamoyl)-4-(((1S,2R)-2-phenylcyclopropyl)carbamoyl)pyrrolidine-1-carbonyl)benzoyl)pyrrolidine-3-carboxylate

ID: ALA5275812

Chembl Id: CHEMBL5275812

Max Phase: Preclinical

Molecular Formula: C48H49N5O7

Molecular Weight: 807.95

Names and Identifiers

Canonical SMILES:  COC(=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/C48H49N5O7/c1-60-48(59)39-27-53(26-38(39)45(56)51-42-23-35(42)30-15-9-4-10-16-30)47(58)32-19-17-31(18-20-32)46(57)52-24-36(43(54)49-40-21-33(40)28-11-5-2-6-12-28)37(25-52)44(55)50-41-22-34(41)29-13-7-3-8-14-29/h2-20,33-42H,21-27H2,1H3,(H,49,54)(H,50,55)(H,51,56)/t33-,34+,35-,36-,37-,38-,39-,40+,41-,42+/m1/s1

Standard InChI Key:  BOFARGARHKUALD-DWRUDVCFSA-N

Alternative Forms

1. Parent:

   

   ALA5275812

   ---

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: 807.95

Molecular Weight (Monoisotopic): 807.3632

AlogP: 4.25

#Rotatable Bonds: 12

Polar Surface Area: 154.22

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.18

Np Likeness Score: -0.32

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