ID: ALA4457240

Max Phase: Preclinical

Molecular Formula: C16H21N3O3S

Molecular Weight: 335.43

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)CCCCCN=[N+]=[N-])=C1O

Standard InChI:  InChI=1S/C16H21N3O3S/c1-4-11(2)10-16(3)14(21)13(15(22)23-16)12(20)8-6-5-7-9-18-19-17/h4,10,21H,1,5-9H2,2-3H3/b11-10+/t16-/m1/s1

Standard InChI Key:  ISYQDIQOASFRNY-SIFUEBAJSA-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: 335.43

Molecular Weight (Monoisotopic): 335.1304

AlogP: 4.40

#Rotatable Bonds: 9

Polar Surface Area: 103.13

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.85

CX Basic pKa:

CX LogP: 3.49

CX LogD: -0.15

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.17

Np Likeness Score: 1.44

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