ID: ALA4532925

Max Phase: Preclinical

Molecular Formula: C26H42O3S

Molecular Weight: 434.69

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)CCCCCCCCCCCCCCC)=C1O

Standard InChI:  InChI=1S/C26H42O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)23-24(28)26(4,30-25(23)29)20-21(3)6-2/h6,20,28H,2,5,7-19H2,1,3-4H3/b21-20+/t26-/m1/s1

Standard InChI Key:  BXTFPGYLXAYJLF-QEBGPUIJSA-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: 434.69

Molecular Weight (Monoisotopic): 434.2855

AlogP: 8.01

#Rotatable Bonds: 17

Polar Surface Area: 54.37

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.00

CX Basic pKa:

CX LogP: 8.55

CX LogD: 5.02

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.14

Np Likeness Score: 1.02

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