ID: ALA4439825

Max Phase: Preclinical

Molecular Formula: C19H28N2O5S

Molecular Weight: 396.51

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C/C(C)=C/[C@@]1(C)SC(=O)C=C1OCC(=O)NCCNC(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C19H28N2O5S/c1-7-13(2)11-19(6)14(10-16(23)27-19)25-12-15(22)20-8-9-21-17(24)26-18(3,4)5/h7,10-11H,1,8-9,12H2,2-6H3,(H,20,22)(H,21,24)/b13-11+/t19-/m1/s1

Standard InChI Key:  HZRZDJSSJBFVQK-XSSIKURBSA-N

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

Properties

Molecular Weight: 396.51

Molecular Weight (Monoisotopic): 396.1719

AlogP: 2.69

#Rotatable Bonds: 8

Polar Surface Area: 93.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.85

CX LogD: 1.85

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: 0.13

References

1. Bommineni GR, Kapilashrami K, Cummings JE, Lu Y, Knudson SE, Gu C, Walker SG, Slayden RA, Tonge PJ..  (2016)  Thiolactomycin-Based Inhibitors of Bacterial β-Ketoacyl-ACP Synthases with in Vivo Activity.,  59  (11): [PMID:27187871] [10.1021/acs.jmedchem.6b00236]

Source

Source(1):

• Scientific Literature