(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-carboxylic acid

ID: ALA5277275

Chembl Id: CHEMBL5277275

Max Phase: Preclinical

Molecular Formula: C47H47N5O7

Molecular Weight: 793.92

Names and Identifiers

Canonical SMILES:  O=C(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/C47H47N5O7/c53-42(48-39-20-32(39)27-10-4-1-5-11-27)35-23-51(24-36(35)43(54)49-40-21-33(40)28-12-6-2-7-13-28)45(56)30-16-18-31(19-17-30)46(57)52-25-37(38(26-52)47(58)59)44(55)50-41-22-34(41)29-14-8-3-9-15-29/h1-19,32-41H,20-26H2,(H,48,53)(H,49,54)(H,50,55)(H,58,59)/t32-,33+,34-,35-,36-,37-,38-,39+,40-,41+/m1/s1

Standard InChI Key:  KMINHKPRVBVGTB-QNQSMATOSA-N

Alternative Forms

1. Parent:

   

   ALA5277275

   ---

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: 793.92

Molecular Weight (Monoisotopic): 793.3475

AlogP: 4.16

#Rotatable Bonds: 12

Polar Surface Area: 165.22

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.88

CX Basic pKa: ┄

CX LogP: 3.04

CX LogD: -0.19

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.17

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