ID: ALA4554832

Max Phase: Preclinical

Molecular Formula: C15H13NO3S

Molecular Weight: 287.34

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(-c2nc(CO)cs2)c(O)c2ccccc12

Standard InChI:  InChI=1S/C15H13NO3S/c1-19-13-6-12(15-16-9(7-17)8-20-15)14(18)11-5-3-2-4-10(11)13/h2-6,8,17-18H,7H2,1H3

Standard InChI Key:  CALVHKRMSLZPRV-UHFFFAOYSA-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: 287.34

Molecular Weight (Monoisotopic): 287.0616

AlogP: 3.17

#Rotatable Bonds: 3

Polar Surface Area: 62.58

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.40

CX Basic pKa: 1.34

CX LogP: 2.50

CX LogD: 2.46

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -0.44

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