ID: ALA5203570

Max Phase: Preclinical

Molecular Formula: C38H62N6O10

Molecular Weight: 762.95

Representations

Canonical SMILES:  CCCCCCCCCCCCCCOC(=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/C38H62N6O10/c1-4-5-6-7-8-9-10-11-12-13-14-18-23-51-31(46)22-21-29(35(39)48)42-36(49)26(2)41-37(50)27(3)53-34-32(43-44-40)38(54-30(24-45)33(34)47)52-25-28-19-16-15-17-20-28/h15-17,19-20,26-27,29-30,32-34,38,45,47H,4-14,18,21-25H2,1-3H3,(H2,39,48)(H,41,50)(H,42,49)/t26-,27+,29+,30+,32+,33+,34+,38-/m0/s1

Standard InChI Key:  MEDBZYOMKRUINI-OCBRUXQYSA-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: 762.95

Molecular Weight (Monoisotopic): 762.4527

AlogP: 4.23

#Rotatable Bonds: 28

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: 4.63

CX LogD: 4.51

Aromatic Rings: 1

Heavy Atoms: 54

QED Weighted: 0.03

Np Likeness Score: 0.63

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