ID: ALA4580753

Max Phase: Preclinical

Molecular Formula: C15H15NO3S

Molecular Weight: 289.36

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(C2=N[C@H](CO)CS2)c(O)c2ccccc12

Standard InChI:  InChI=1S/C15H15NO3S/c1-19-13-6-12(15-16-9(7-17)8-20-15)14(18)11-5-3-2-4-10(11)13/h2-6,9,17-18H,7-8H2,1H3/t9-/m1/s1

Standard InChI Key:  OTHAJQJXGMKOCU-SECBINFHSA-N

Molecule Features

Natural Product: Yes

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: 289.36

Molecular Weight (Monoisotopic): 289.0773

AlogP: 2.41

#Rotatable Bonds: 3

Polar Surface Area: 62.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.70

CX Basic pKa: 3.33

CX LogP: 2.88

CX LogD: 2.88

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.91

Np Likeness Score: 0.97

References

1. Shaaban KA, Shaaban M, Rahman H, Grün-Wollny I, Kämpfer P, Kelter G, Fiebig HH, Laatsch H..  (2019)  Karamomycins A-C: 2-Naphthalen-2-yl-thiazoles from Nonomuraea endophytica.,  82  (4): [PMID:30907593] [10.1021/acs.jnatprod.8b00928]

Source

Source(1):

• Scientific Literature