ID: ALA4875786

Max Phase: Preclinical

Molecular Formula: C25H24O7S

Molecular Weight: 468.53

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)CCSC1=C(c2ccc(OC)cc2)C(=O)C(OC)=C(c2ccc(OC)cc2)C1=O

Standard InChI:  InChI=1S/C25H24O7S/c1-29-17-9-5-15(6-10-17)20-23(28)25(33-14-13-19(26)31-3)21(22(27)24(20)32-4)16-7-11-18(30-2)12-8-16/h5-12H,13-14H2,1-4H3

Standard InChI Key:  MWHQLKAWSVROAY-UHFFFAOYSA-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: 468.53

Molecular Weight (Monoisotopic): 468.1243

AlogP: 3.92

#Rotatable Bonds: 9

Polar Surface Area: 88.13

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: 0.18

References

1. Chang Y, Che Q, Xing L, Ma C, Han Y, Zhu T, Pfeifer BA, Peng J, Zhang G, Li D..  (2021)  Antibacterial p-Terphenyl with a Rare 2,2'-Bithiazole Substructure and Related Compounds Isolated from the Marine-Derived Actinomycete Nocardiopsis sp. HDN154086.,  84  (4.0): [PMID:33600172] [10.1021/acs.jnatprod.0c01296]

Source

Source(1):

• Scientific Literature