N-{2-[3-(4,5-Dihydroxy-6-hydroxymethyl-3-methylamino-tetrahydro-pyran-2-yloxy)-4-formyl-4-hydroxy-5-methyl-tetrahydro-furan-2-yloxy]-5-guanidino-3,4,6-trihydroxy-cyclohexyl}-guanidine

ID: ALA453087

Chembl Id: CHEMBL453087

Cas Number: 16103-16-5

PubChem CID: 16051958

Max Phase: Preclinical

Molecular Formula: C21H41N7O16S

Molecular Weight: 581.58

Molecule Type: Small molecule

Names and Identifiers

Trade Names(4): Agri-Strep | Streptomycin Sulfate | Streptorex | Vetstrep

Canonical SMILES:  CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.O=S(=O)(O)O

Standard InChI:  InChI=1S/C21H39N7O12.H2O4S/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;1-5(2,3)4/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28);(H2,1,2,3,4)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;/m0./s1

Standard InChI Key:  CFCMMYICHMLDCC-RMIBZTJPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 581.58

Molecular Weight (Monoisotopic): 581.2657

AlogP: -8.16

#Rotatable Bonds: 9

Polar Surface Area: 336.43

Molecular Species: BASE

HBA: 15

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.23

CX Basic pKa: 10.07

CX LogP: -7.06

CX LogD: -11.79

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.07

Np Likeness Score: 1.77

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Source

Source(2):

• Scientific Literature
• SARS-CoV-2 Screening Data 2020-21