ID: ALA5191596

Max Phase: Preclinical

Molecular Formula: C32H50N6O10

Molecular Weight: 678.78

Representations

Canonical SMILES:  CCCCCCCCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OCc2ccccc2)[C@@H]1N=[N+]=[N-])C(N)=O

Standard InChI:  InChI=1S/C32H50N6O10/c1-4-5-6-7-8-12-17-45-25(40)16-15-23(29(33)42)36-30(43)20(2)35-31(44)21(3)47-28-26(37-38-34)32(48-24(18-39)27(28)41)46-19-22-13-10-9-11-14-22/h9-11,13-14,20-21,23-24,26-28,32,39,41H,4-8,12,15-19H2,1-3H3,(H2,33,42)(H,35,44)(H,36,43)/t20-,21+,23+,24+,26+,27+,28+,32-/m0/s1

Standard InChI Key:  YDYJRWYKYGMKPI-NPYKDBGNSA-N

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

Properties

Molecular Weight: 678.78

Molecular Weight (Monoisotopic): 678.3588

AlogP: 1.89

#Rotatable Bonds: 22

Polar Surface Area: 244.50

Molecular Species: ACID

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.30

CX Basic pKa:

CX LogP: 1.96

CX LogD: 1.85

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.04

Np Likeness Score: 0.71

References

1. Reddy PRS, Sambyal S, Mhamane TB, Sravanthi V, Shafi S, Khan IA, Sampath Kumar HM..  (2022)  Synthesis and biological evaluation of novel 2-azido muramyl dipeptide as NOD2 agonistic adjuvants.,  66  [PMID:35569249] [10.1016/j.bmc.2022.116781]

Source

Source(1):

• Scientific Literature