ID: ALA4865380

Max Phase: Preclinical

Molecular Formula: C25H20N2O4S2

Molecular Weight: 476.58

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2c(OC)c(O)c(-c3ccc(OC)cc3)c3sc(-c4nccs4)nc23)cc1

Standard InChI:  InChI=1S/C25H20N2O4S2/c1-29-16-8-4-14(5-9-16)18-20-23(33-25(27-20)24-26-12-13-32-24)19(21(28)22(18)31-3)15-6-10-17(30-2)11-7-15/h4-13,28H,1-3H3

Standard InChI Key:  HJZOLDMDQJTVPR-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: 476.58

Molecular Weight (Monoisotopic): 476.0864

AlogP: 6.49

#Rotatable Bonds: 6

Polar Surface Area: 73.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.87

CX Basic pKa: 1.41

CX LogP: 5.69

CX LogD: 5.68

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: -0.21

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