ID: ALA4572045

Max Phase: Preclinical

Molecular Formula: C21H24N2O9S3

Molecular Weight: 544.63

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C2SSS[C@@]34C[C@]5(O)[C@H](O)C=C[C@@H](O)[C@@H]5ON3C(=O)[C@@H]2N(C)C4=O)c(O)c1OC

Standard InChI:  InChI=1S/C21H24N2O9S3/c1-22-13-16(9-4-6-11(30-2)15(31-3)14(9)26)33-35-34-21(19(22)28)8-20(29)12(25)7-5-10(24)17(20)32-23(21)18(13)27/h4-7,10,12-13,16-17,24-26,29H,8H2,1-3H3/t10-,12-,13-,16?,17+,20+,21-/m1/s1

Standard InChI Key:  SFLUCAHJUSGTFH-JDAYODNMSA-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: 544.63

Molecular Weight (Monoisotopic): 544.0644

AlogP: 0.59

#Rotatable Bonds: 3

Polar Surface Area: 149.23

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.71

CX Basic pKa:

CX LogP: 0.53

CX LogD: 0.53

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: 1.55

References

1. Kajula M, Ward JM, Turpeinen A, Tejesvi MV, Hokkanen J, Tolonen A, Häkkänen H, Picart P, Ihalainen J, Sahl HG, Pirttilä AM, Mattila S..  (2016)  Bridged Epipolythiodiketopiperazines from Penicillium raciborskii, an Endophytic Fungus of Rhododendron tomentosum Harmaja.,  79  (4): [PMID:27057690] [10.1021/np500822k]

Source

Source(1):

• Scientific Literature