ID: ALA4459185

Max Phase: Preclinical

Molecular Formula: C28H30O3S

Molecular Weight: 446.61

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)CCCCCc2ccc(-c3ccccc3)cc2)=C1O

Standard InChI:  InChI=1S/C28H30O3S/c1-4-20(2)19-28(3)26(30)25(27(31)32-28)24(29)14-10-5-7-11-21-15-17-23(18-16-21)22-12-8-6-9-13-22/h4,6,8-9,12-13,15-19,30H,1,5,7,10-11,14H2,2-3H3/b20-19+/t28-/m1/s1

Standard InChI Key:  JFMPMCPHPGDCGL-ZVBLBKCWSA-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: 446.61

Molecular Weight (Monoisotopic): 446.1916

AlogP: 7.00

#Rotatable Bonds: 10

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: 1.94

CX Basic pKa:

CX LogP: 7.33

CX LogD: 3.80

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.24

Np Likeness Score: 0.83

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