ID: ALA5196909

Max Phase: Preclinical

Molecular Formula: C31H40N6O10

Molecular Weight: 656.69

Representations

Canonical SMILES:  C[C@H](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(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C31H40N6O10/c1-18(29(42)35-22(28(32)41)13-14-24(39)44-16-20-9-5-3-6-10-20)34-30(43)19(2)46-27-25(36-37-33)31(47-23(15-38)26(27)40)45-17-21-11-7-4-8-12-21/h3-12,18-19,22-23,25-27,31,38,40H,13-17H2,1-2H3,(H2,32,41)(H,34,43)(H,35,42)/t18-,19+,22+,23+,25+,26+,27+,31-/m0/s1

Standard InChI Key:  ZKISXNRYVNDSQA-FBDJJGPPSA-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: 656.69

Molecular Weight (Monoisotopic): 656.2806

AlogP: 0.73

#Rotatable Bonds: 17

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: 0.58

CX LogD: 0.47

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.07

Np Likeness Score: 0.66

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