ID: ALA1213166

Max Phase: Preclinical

Molecular Formula: C20H38N2O6S

Molecular Weight: 434.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1

Standard InChI:  InChI=1S/C20H38N2O6S/c1-5-6-7-8-12-9-13(22(3)10-12)19(27)21-14(11(2)23)18-16(25)15(24)17(26)20(28-18)29-4/h11-18,20,23-26H,5-10H2,1-4H3,(H,21,27)/t11-,12-,13+,14-,15+,16-,17-,18-,20-/m1/s1

Standard InChI Key:  JJDWTONQZGCGTK-SOMVJDTLSA-N

Molecule Features

Natural Product: Yes

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: 434.60

Molecular Weight (Monoisotopic): 434.2451

AlogP: -0.08

#Rotatable Bonds: 9

Polar Surface Area: 122.49

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.38

CX Basic pKa: 7.92

CX LogP: 0.57

CX LogD: -0.06

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.32

Np Likeness Score: 0.71

References

1. Ulanova D, Novotná J, Smutná Y, Kameník Z, Gazák R, Sulc M, Sedmera P, Kadlcík S, Plhácková K, Janata J..  (2010)  Mutasynthesis of lincomycin derivatives with activity against drug-resistant staphylococci.,  54  (2): [PMID:19917754] [10.1128/aac.00918-09]

Source

Source(1):

• Scientific Literature