N-Cyclohexyl-N-[1-(1'-O-(4,6-di-O-acetyl-2,3-dideoxy-alpha-D-erythro-hex-2-enopyranosyl)-(2'-acetyl-3'-deoxy-sn-glyceryl-1H-1,2,3-triazol-4-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazol-5-amine

ID: ALA4850680

Chembl Id: CHEMBL4850680

PubChem CID: 164610603

Max Phase: Preclinical

Molecular Formula: C32H39N7O11

Molecular Weight: 697.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)OC[C@H]1O[C@H](OC[C@@H](Cn2cc(CN(c3nc(-c4ccc([N+](=O)[O-])cc4)no3)C3CCCCC3)nn2)OC(C)=O)C=C[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C32H39N7O11/c1-20(40)45-19-29-28(48-22(3)42)13-14-30(49-29)46-18-27(47-21(2)41)17-37-15-24(34-36-37)16-38(25-7-5-4-6-8-25)32-33-31(35-50-32)23-9-11-26(12-10-23)39(43)44/h9-15,25,27-30H,4-8,16-19H2,1-3H3/t27-,28+,29-,30+/m1/s1

Standard InChI Key:  SQWHZPVFEJONAS-ATIZSFMBSA-N

Alternative Forms

1. Parent:

   

   ALA4850680

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 697.70

Molecular Weight (Monoisotopic): 697.2708

AlogP: 3.30

#Rotatable Bonds: 15

Polar Surface Area: 213.37

Molecular Species: NEUTRAL

HBA: 17

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.04

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.07

Np Likeness Score: -0.33

References

1. Melo de Oliveira VN, Flávia do Amaral Moura C, Peixoto ADS, Gonçalves Ferreira VP, Araújo HM, Lapa Montenegro Pimentel LM, Pessoa CDÓ, Nicolete R, Versiani Dos Anjos J, Sharma PP, Rathi B, Pena LJ, Rollin P, Tatibouët A, Nascimento de Oliveira R..  (2021)  Synthesis of alkynylated 1,2,4-oxadiazole/1,2,3-1H-triazole glycoconjugates: Discovering new compounds for use in chemotherapy against lung carcinoma and Mycobacterium tuberculosis.,  220  [PMID:33940463] [10.1016/j.ejmech.2021.113472]

Source

Source(1):

• Scientific Literature