ID: ALA3290268

Max Phase: Preclinical

Molecular Formula: C22H35N3O5

Molecular Weight: 421.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(CCCCOC(=O)C(C)(C)C)nn2)O1

Standard InChI:  InChI=1S/C22H35N3O5/c1-16(2)11-13-28-20-10-9-18(26)19(30-20)15-25-14-17(23-24-25)8-6-7-12-29-21(27)22(3,4)5/h9-10,14,16,19-20H,6-8,11-13,15H2,1-5H3/t19-,20+/m1/s1

Standard InChI Key:  VQESVGRHEQCINM-UXHICEINSA-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

Properties

Molecular Weight: 421.54

Molecular Weight (Monoisotopic): 421.2577

AlogP: 3.10

#Rotatable Bonds: 11

Polar Surface Area: 92.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.56

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -0.15

References

1. Sharma S, Saquib M, Verma S, Mishra NN, Shukla PK, Srivastava R, Prabhakar YS, Shaw AK..  (2014)  Synthesis of 2,3,6-trideoxy sugar triazole hybrids as potential new broad spectrum antimicrobial agents.,  83  [PMID:24992075] [10.1016/j.ejmech.2014.06.048]

Source

Source(1):

• Scientific Literature